26638-53-9|3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine| Ambeed

Structure of 26638-53-9

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Quality Control of [ 26638-53-9 ] Purity: 95% SDS Specification

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Product Details of [ 26638-53-9 ]

CAS No. :	26638-53-9
Formula :	C₁₄H₁₀ClNO₃S
M.W :	307.75
SMILES Code :	ClC3=CC1=C(C(C2=C(N([S]1(=O)=O)C)C=CC=C2)=O)C=C3
MDL No. :	MFCD07368146
InChI Key :	RGOFXWXKWORKIP-UHFFFAOYSA-N
Pubchem ID :	14950938

Safety of [ 26638-53-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H317-H319-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 26638-53-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	20
Num. arom. heavy atoms	12
Fraction Csp3	0.07
Num. rotatable bonds	0
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	79.83
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	62.83 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.06
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.77
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.41
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	1.93
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.34
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.5

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.94
Solubility	0.0356 mg/ml ; 0.000116 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.75
Solubility	0.0554 mg/ml ; 0.00018 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-5.33
Solubility	0.00146 mg/ml ; 0.00000473 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	Yes
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	Yes
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.21 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<0.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.91

Application In Synthesis of [ 26638-53-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 26638-53-9 ]

[ 26638-53-9 ] Synthesis Path-Downstream 1~34

1
[ 26638-53-9 ]
[ 26723-60-4 ]

Yield	Reaction Conditions	Operation in experiment
95%		Example 13-Chloro-6-methyldibenzo[c,/][1,2]thiazepin-11 (6W)-ol S,S-dioxideTo a solution of compound of Formula Il (62.5 g) in methanol (500 ml) was charged sodium borohydride (15.04 g) at 0-5 °C. The reaction mass was stirred for 30 minutes at 0-5 0C, and for 30-60 minutes at RT. After the completion of the starting material, the solid was filtered and washed with methanol. The solid compound was dried until constant weight to provide the title compound in 90-95percent yield.

References: [1]Patent: WO2010/70667,2010,A2 .Location in patent: Page/Page column 5.
[2]Journal of Medicinal Chemistry,1992,vol. 35,p. 2481 - 2496.

3
[ 26638-53-9 ]
[ 26638-66-4 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2481 - 2496.

4
[ 26638-53-9 ]
[ 141528-85-0 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2481 - 2496.

5
[ 26638-53-9 ]
[ 141528-86-1 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2481 - 2496.

6
[ 26638-53-9 ]
[ 141528-29-2 ]

References: [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 2481 - 2496.

7
[ 26638-53-9 ]
[ 75-08-1 ]
3-(ethylthio)-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%		To a suspension of NaH (60percent dispersion in mineral oil, 28.0 mg, 0.700 mmol ) in anhydrous DMF (0.67 mL) was added ethanethiol (50 muL, 0.675 mmol) , and the resulting mixture was stirred at room temperature for 15 minutes . Ketone 3f (154 mg, 0.500 mmol) was then added, and the mixture was stirred for 1.75 h at room temperature. The reaction was quenched with water (10 mL) and extracted with CH2CI2 (10 mL, 2 x 5 mL) . The combined organics were washed with water (20 mL) , dried over NarjSC and concentrated to give a yellow oil still containing residual DMF (mostly removed by heating under high vacuum) . When a small qua ity of Et20 (~3 mL) was added to this oil, fine white needles crystallized from the mixture. After cooling on ice, the supernatant was removed by pipette and the crystals were washed with several small portions of ice-cold Et^O and then dried in vacuo to provide pure ketone 3z as 20273 154 fine white needles (108 mg, 65percent) . NMR (400 MHz, CDC13) delta 8.30 (del, J = 8.0, 1.1 Hz, 1H) , 7.89 (d, J = 8.2 Hz, 1H) , 7.75 (d, J = 1.6 Hz, 1H), 7.64 - 7.58 (m, 1H) , 7.49 (dd, J 8.2, 1.7 Hz, 1H) , 7.40 - 7.31 (m, 2H) , 3.32 (s, 3H) , 3.09 (q, J = 7.4 Hz, 2H) , 1.40 (t, J = 7.4 Hz, 3H) ; 13C NMR (101 MHz , CDC13) delta 189.6, 145.3, 141.4, 137.5, 134.7, 132.3, 132.2, 132.0, 131.63, 130.3, 126.3, 125.1, 122.5, 39.2, 26.3, 13.8; LR-MS calcd. for CieHieNC Sa [M+H]+ 334.06, found 334.24.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 153; 154.

8
[ 26638-53-9 ]
3-(benzyloxy)-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

9
[ 26638-53-9 ]
6-methyl-5,5-dioxido-11-oxo-6,11-dihydrodibenzo[c,f][1,2]thiazepin-3-yl acetate [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

10
[ 26638-53-9 ]
3,11-dihydroxy-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

11
[ 26638-53-9 ]
C₁₄H₁₂ClNO₃S [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

12
[ 26638-53-9 ]
3-fluoro-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With cesium fluoride; In dimethyl sulfoxide; at 180℃; for 0.333333h;	Ketone 3f (462 mg, 1.50 mitio1) and cesium fluoride (684 mg, 4.50 mmol) were combined, anhydrous DMSO (3.0 mL) was added, and the mixture was heated to 180 °C for 20 rtiin. After cooling to room temperature, the reaction was diluted with water (60 mL) and extracted with CH2CI2 (20 mL, 2 x 15 mL) . The combined organics were washed with water (50 mL) , dried over Na-S04, and concentrated to give a yellow glass . This was purified by column chromatography (CH2CI2 : Hexanes - 8:2) to yield ketone 3g as a white solid (215 mg, 49percent) . XH NMR (400 MHz , CDC13) delta 8.32 (dd, J = 8.1, 1.6 Hz, 1H) , 8.03 (dd, J = 8.6, 5.1 Hz, 1H) , 7.71 - 7.62 (m, 2H) , 7.43 - 7.34 (m, 3H) , 3.36 (s, 3H) ; 13C NMR (126 MHz, CDC13) (additional peaks due to C-F coupling) delta 189.4, 165.2, 163.2, 141.3, 139.5, 139.4, 135.1, 134.8, 134.8, 132.5, 132.3, 131.2, 126.4, 124.9, 120.5, 120.3, 113.3, 113.1, 39.2; LR-MS calcd. for C1 H11 FNC S [M+H]+ 292.04, found 292.12.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 139; 140.

13
[ 26638-53-9 ]
9-bromo-3-chloro-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With iron(III) chloride; N-Bromosuccinimide; In dichloromethane; acetonitrile; at 20℃; for 17h;	N-bromosuccinimide (187 mg, 1.05 mmol) was added portionwise to a solution of ketone 3f (308 mg, 1.0 mmol) and FeCla (324 mg, 2.0 mmol) in CH2CI2 (10 mL) and CH3CN (5 mL) , and the reaction mixture was stirred at room temperature for 3 h. Additional W-bromosuccinimide (187 mg, 1.05 mmol) was then added and the reaction mixture was stirred at room temperature for a further 14 h. The reaction mixture was washed with water and brine and dried over NaSCli. The crude product was purified by column chromatography ( CH2CI2 : hexane - 2:1) followed by crystallization from MeOH. The product 3k was obtained as a white solid (290 mg, 75 percent) . XH NMR (400 MHz, Acetone-dg) 3 8.31 (d, J = 2.5 Hz, 1H) , 8.00 - 7.96 (m, 1H) , 7.95 - 7.89 (m, 3H) , 7.58 (d, J = 8.7 Hz, 1H) , 3.44 (s, 3H) ; 13C NMR (101 MHz, Acetone-dg) delta 189.6, 142.0, 139.1, 139.0, 138.4, 135.3, 134.7, 134.3, 132.8, 127.9, 125.8, 119.4, 39.3; LR-MS calcci. for C ,HioBrClN03S [M+H]+ 387.92, found 388.63.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 141; 142.

14
[ 26638-53-9 ]
3-hydroxy-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

15
[ 26638-53-9 ]
6-methyl-5,5-dioxido-11-oxo-6,11-dihydrodibenzo[c,f][1,2]thiazepin-3-yl trifluoromethanesulfonate [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

16
[ 26638-53-9 ]
3-bromo-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

17
[ 26638-53-9 ]
3-iodo-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .
[2]Patent: WO2017/49158,2017,A1 .
[3]Patent: WO2018/170275,2018,A1 .

18
[ 26638-53-9 ]
6-methyl-3-(methylsulfonyl)dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

19
[ 26638-53-9 ]
6-methyl-3-(methylsulfinyl)dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2015/138791,2015,A1 .

20
[ 67-56-1 ]
[ 26638-53-9 ]
3-methoxy-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium; at 100℃; for 2h;Sealed tube;	To a solution of sodium metal (115 mg, 5.00 mmol) in anhydrous MeOH (5.0 mL) was added ketone 3f (308 mg, 1.00 mmol) and the mixture was heated to 100 °C for 2 h in a sealed pressure vial. The reaction was then cooled to room temperature, diluted with water (10 mL) , and extracted with CH2CI2 (3 x 10 mL) . The combined organics were washed with water (2 x 10 mL) , dried over a^SO^ , and concentrated to yield a yellow crystalline solid. This material was recrystallized from MeOH to yield ketone 3h as white prisms (158 mg, 52percent) . NMR (500 MHz , CDCI3) delta 8.33 (dd, J = 8.1, 1.6 Hz, 1H) , 8.04 (d, J = 8.7 Hz, 1H) , 7.63 (ddd, J = 8.0, 7.3, 1.7 Hz, 1H) , 7.46 (d, J = 2.6 Hz, 1H) , 7.42 - 7.34 (m, 2H) , 7.18 (dd, J = 8.7, 2.6 Hz, 1H) , 3.96 (s, 3H) , 3.33 (s, 3H) ; 13C NMR (126 MHz, CDC13) delta 189.0, 162.8, 141.2, 139.1, 134.6, 134.5, 132.4, 128.3, 126.6, 125.5, 118.9, 110.8, 56.3, 39.4; LR-MS calcd. for CisHnlTC S [M+H]+ 304.06, found 303.91

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 139.

21
[ 26638-53-9 ]
[ 108-95-2 ]
6-methyl-3-phenoxydibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With potassium carbonate; at 150 - 170℃; for 5.25h;	Ketone 3f (308 rag, 1.00 mmol) , phenol (2.82 g, 30.0 mmol) , and KC03 (691 mg, 5.00 mmol ) were combined and heated to 150 °C for 2 h and then to 170 °C for 3.25 h. The hot reaction mixture was then carefully diluted with 10percent aq. NaOH and extracted with Et20 (3 x 30 mL) . The combined organics were washed with water (30 mL) and brine (30 mL) , dried over NaaSO,-,, and concentrated to yield a yellow foam. This material was purified by column chromatography (CH2CI : Hexanes - 1:1, 3 column volumes ? 6:4, 3 column volumes ) to give a pale-yellow foam still contaminated with impurities . This material was re-dissolved in CH2CI2 and concentrated again to yield a yellow foam. A small quantity of Et 0 was then added to this material causing complete dissolution followed immediately by crystallization of the product as a cake of fine white crystals . After cooling on ice, the supernatant was removed by pipette and the mass of crystals was washed with small portions of ice-cold Et20 and hexanes . After drying , the pure ketone 3i was obtained as short pale-yellow needles (288 mg, 79percent) . aH NMR (400 MHz , CDCI3} delta 8.32 (dd, J = 3.1, 1.6 Hz, 1H) , 8.00 (d, J = 8.6 Hz, 1H) , 7.63 (ddd, J = 8.0, 7.4, 1.7 Hz, 1H) , 7.53 (d, J = 2.5 Hz, 1H) , 7.47 - 7.41 (m, 2H\| , 7,40 - 7.33 (m, 2H) , 7.29 - 7.24 (m, 1H; , 7.22 (dd, J = 8.6, 2.5 Hz, 1H) , 7.14 - 7.09 (m, 2H) , 3.33 (s, 3H) ; 13C NMR (101 MHz, CDCI3) delta 189.3, 161.3, 154.8, 141.2, 139.1, 134.7, 134.4, 132.2, 131.8, 130.5, 129.9, 126.4, 125.6, 125.1, 121.3, 120.4, 114.2, 39.2; LR-MS calcd. for C20H16NO4S [M+H]+ 366.08, found 365.84.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 139; 140.

22
[ 26638-53-9 ]
potassium trifluoro(methyl)boranuide [ No CAS ]
3,6-dimethyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With palladium diacetate; potassium carbonate; ruphos; In water; toluene; at 85℃; for 36h;Sealed tube; Inert atmosphere;	The coupling was conducted according to the procedure of Dreher, S.D. et al. 2009 To a mixture of ketone 3f (308 mg, 1.0 mmol), potassium methyltrifluoroborate (135 mg, 1.1 mmol), K;;CC>3 (420 mg, 3.0 mmol), 0273 141 Pd (OAc) 2 (5.2 mg, 0.02 mmol), and RuPhos (19.2 mg, 0.04 mmol) was added toluene (4.5 mL) and H20 (0.5 mL) (both solvents were de- oxygenated prior to use via standard " freeze-pump-thaw" cycle) . The sealed reaction vial was heated at 85 °C under Ar for 36 h, and then cooled to room temperature. A saturated aqueous solution of NH4CI (10 mL) was added, and the resulting mixture was extracted with CH2CI2. The combined organic layers were dried over NaaSC^ and concentrated. The crude product was purified by column chromatography (hexane : CH2C12 - 2:3 -> 1:2) . The product 3j was obtained as a white solid (280 mg, 97 I) . XH NMR (400 MHz, Acetone-<) delta 8.24 (dd, J = 8.1, 1.6 Hz, 1H) , 7.84 (d, J = 7.9 Hz, 1H) , 7.78 (s, 1H) , 7.74 (ddd, J = 8.2, 7.3, 1.7 Hz, 1H) , 7.70 - 7.64 (m, 1H) , 7.55 (dd, J = 8.1, 0.9 Hz, 1H) , 7.43 (td, J = 7.7, 7.3, 1.1 Hz, 1H) , 3.35 (s, 3H) , 2.56 (s, 3H) ; 13C NMR (101 MHz, Acetone-de) delta 191.5, 144.5, 143.0, 137.4, 135.6, 135.0, 134.9, 132.2, 132.0, 131.8, 126.6, 126.3, 125.9, 39.4, 21.4; LR-MS calcd. for C i sH^NC S [ M+H ] * 288.07, found 288.59.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 140; 141.

23
[ 26638-53-9 ]
[ 5188-07-8 ]
6-methyl-3-(methylthio)dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	In N,N-dimethyl-formamide; at 20℃; for 1.25h;	To a solution of sodium thiomethoxide (116 mg, 1.65 mmol ) in anhydrous DMF (2.0 mL) was added ketone 3f (462 mg, 1.50 mmol) and the resulting yellow suspension was stirred at room temperature for 1 h. Additional sodium thiomethoxide (26.3 mg, 0.375 mmol) was then added and stirring continued for a further 15 min. The reaction was then quenched with water (10 mL) and extracted with CH2C12 (10 mL, 2 x 5 mL) . The combined organics were washed with water (20 mL) , dried over Na SC , and concentrated to yield a yellow oil containing residual DMF. This crude was diluted with Et2<3 and chilled on ice causing the product to crystallize as pale-yellow needles. These crystals were washed with several small portions of ice-cold Et:0 and dried to give the pure ketone 31 (331 mg, 69percent) . NMR (500 MHz, CDC13) delta 8.31 (dd, J = 8.1, 1.6 tiz, it j , / .9 (d, J? 8.3 Hz , IH,iota , 7.73 ( d, J = j .0 Hz, iH) r / .6_ (ddd, J = 8.0, 7.4, 1.7 Hz, IH) , 7.48 (dd, J = 8.3, 2.0 Hz, IH) , 7.40 - 7.33 fm, 2H) , 3.33 (s, 3H) , 2.59 (s, 3H) ; 13C NMR (126 MHz, CDCl3) delta 189.5, 146.5, 141.4, 137.7, 134.7, 132.4, 132.2, 131.8, 131.7, 129.2, 126.4, 125.2, 121.4, 39.3, 15.0. LR-MS calcd. for C15H14NO3S2 [M+H] + 320.04, found 320.75.
69%	In N,N-dimethyl-formamide; at 20℃; for 1.25h;	6-Methyl-3- (methylthio) dibenzo [c, f] [1,2] thiazepin-11 ( 6H) -one 5,5-dioxide (3i) . To a solution of sodium thiomethoxide (116 mg, 1.65 mmol) in anhydrous DMF (2.0 mL) was added ketone 3d (462 mg, 1.50 mmol) and the resulting yellow suspension was stirred at room temperature for 1 h. Additional sodium thiomethoxide (26.3 mg, 0.375 mmol) was then added and stirring continued for a further 15 min. The reaction was then quenched with water (10 mL) and extracted with CH2CI2 (10 mL, 2 5 mL) . The combined organics were washed with water (20 mL) , dried over Na2SC>4, and concentrated to yield a yellow oil containing residual DMF. This crude was diluted with Et20 and chilled on ice causing the product to crystallize as pale-yellow needles. These crystals were washed with several small portions of ice-cold Et20 and dried to give the pure ketone 3i (331 mg, 69percent) . *H NMR (500 MHz, CDCI3) delta 8.31 (dd, J = 8.1, 1.6 Hz, 1H) , 7.92 (d, J = 8.3 Hz, 1H) , 7.73 (d, J = 2.0 Hz, 1H) , 7.62 (ddd, J = 8.0, 7.4, 1.7 Hz, 1H) , 7.48 (dd, J = 8.3, 2.0 Hz, 1H) , 7.40 - 7.33 (m, 2H) , 3.33 (s, 3H) , 2.59 (s, 3H) ; 13C NMR (126 MHz, CDC13) delta 189.5, 146.5, 141.4, 137.7, 134.7, 132.4, 132.2, 131.8, 131.7, 129.2, 126.4, 125.2, 121.4, 39.3, 15.0. LR-MS calcd. for C15H14NO3S2 [M+H]+ 320.04, found 320.75.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 142.
[2]Patent: WO2018/170275,2018,A1 .Location in patent: Page/Page column 84; 92.

24
[ 26638-53-9 ]
[ 1450-14-2 ]
6-methyl-3-(trimethylsilyl)dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With tris-(dibenzylideneacetone)dipalladium(0); lithium acetate; water; 2'-(di-tert-butylphosphanyl)-N,N-dimethyl-[1,1'-biphenyl]-2-amine; In N,N-dimethyl-formamide; at 100℃; for 33h;Inert atmosphere;	Ketone 3p was prepared from the aryl chloride utilizing the trimethylsilylation procedure of of McNiell, E . et al . 2007. Ketone 3f (462 mg, 1.50 mmol) , Pd2dba3 (20.6 mg, 0.0225 mmol) , t-BuDavePhos (2 ' - (Di-tert-butylphosphino) -N, N-dimethylbipheny1-2-amine, 46.1 mg, 0.135 mmol) , and LiOAc (495 mg, 7.50 mmol) were combined under argon. Anhydrous DMF (4.5 mL) , water (54 mu,, 3.00 mmol) , and hexamethyldisilane (369 mu,, 1.80 mmol) were then added, and the resulting orange-brown mixture was heated to 100 °C for 33 h . After cooling to room temperature , the reaction mixture was diluted with water (20 mL) and extracted with EtaO (3 x 10 mL) . The combined organics were washed with water (10 mL) , dried over NaaSO^, and concentrated to yield a yellow crystalline solid. This crude was recrystallized from MeOH to obtain pure ketone 3p as fine yellow needles (301 mg, 58percent) . NMR (500 MHz, CDCi3) delta 8.30 (dd, J = 8.1, 1.6 Hz, 1H) , 8.04 (d, J = 0.8 Hz, 1H) , 7.91 (d, J = 7.5 Hz, 1H) , 7.85 (dd, J = 7.6, 1.1 Hz, 1H) , 7.63 (ddd, J = 8.1, 7.3, 1.7 Hz, IHj , 7.41 - 7.29 (m, 2H) , 3.35 (s, 3H) , 0.36 (s, 9H) ; 13C NMR (126 MHz, CDCl3) delta 191.2, 147.4, 141.9, 138.3, 136.6, 136.0, 134.8, 132.1, 131.2, 130.5, 129.7, 126.0, 124.6, 39.1, -1.2; LR-MS calcd. for CnH2oN03SSi [ +H] 4 346.09, found 345.86.
58%	With tris-(dibenzylideneacetone)dipalladium(0); lithium acetate; 2'-(di-tert-butylphosphanyl)-N,N-dimethyl-[1,1'-biphenyl]-2-amine; In water; N,N-dimethyl-formamide; at 100℃; for 33h;Inert atmosphere;	Ketone 3c was prepared from the aryl chloride utilizing the trimethylsilylation procedure of Buchwald (McNeill, E. et al. 2007). Ketone 3b (462 mg, 1.50 mmol), Pd2dba3 (20.6 mg, 0.0225 mmol), t?BuDavePhos (2??(Di-tert?butylphosphino)-N,N-dimethyl? biphenyl-2?amine, 46.1 mg, 0.135 mmol), and LiQAc (495 mg, 7.50 rnmol)were combined under argon. Anhydrous DMF (4.5 ml), water (54 p.1, 3.00 mmol), and hexamethyldisilane (369 p1, 1.80 rrimol) were then added, and the resulting orange-brown mixture was heated to 100 °C for 33 h. After cooling to room temperature, the reaction mixture was diluted with water (20 ml) and extracted with Et20 (3 x 10 mL) . The combinedorganics were washed with water (10 ml), dried over Na2SO4, and concentrated to yield a yellow crystalline solid. This crude material was recrystallized from MeCH to obtain pure ketone 3o as fine yellow needles (301 mg, 58percent). 1H N (500 z, CDC13) 8.30 (dd, J = 8.1,1.6 Hz, 1H), 8.04 (d, J = 0.8 Hz, 1H), 7.91 (d, J = 7.5 Hz, 1H), 7.85(dd, J = 7.6, 1.1 Hz, 1H), 7.63 (ddd, J = 8.1, 7.3, 1.7 Hz, 1H), 7.41? 7.29 Cm, 2H), 3.35 Cs, 3H), 0.36 (5, 9H); 3C N (126 MHz, Cod3) oe191.2, 147.4, 141.9, 138.3, 136.6, 136.0, 134.8, 132.1, 131.2, 130.5,129.7, 126.0, 124.6, 39.1, ?1.2; LR?MS calcd. for C17H20NO3SSi [M+HJ346.09, found 345.86.
58%	With tris-(dibenzylideneacetone)dipalladium(0); lithium acetate; 2'-(di-tert-butylphosphanyl)-N,N-dimethyl-[1,1'-biphenyl]-2-amine; In water; N,N-dimethyl-formamide; at 100℃; for 33h;Inert atmosphere;	Ketone 3e was prepared from the aryl chloride utilizing the trimethylsilylation procedure of Buchwald (McNeill, E. et al. 2007). Ketone 3d (462 mg, 1.50 mmol), Pd2dba3 (20.6 mg, 0.0225 mmol), t-BuDavePhos (2 ' - (Di-tert-butylphosphino) -N, N- dimethylbiphenyl-2-amine, 46.1 mg, 0.135 mmol), and LiOAc (495 mg, 7.50 mmol) were combined under argon. Anhydrous DMF (4.5 mL) , water (54 L, 3.00 mmol), and hexamethyldisilane (369 ]iL, 1.80 mmol) were then added, and the resulting orange-brown mixture was heated to 100 °C for 33 h. After cooling to room temperature, the reaction mixture was diluted with water (20 mL) and extracted with Et20 (3 x 10 mL) . The combined organics were washed with water (10 mL) , dried over a2S04, and concentrated to yield a yellow crystalline solid. This crude material was recrystallized from MeOH to obtain pure ketone 3e as fine yellow needles (301 mg, 58percent). H NMR (500 MHz, CDC13) delta 8.30 (dd, J = 8.1, 1.6 Hz, 1H) , 8.04 (d, J = 0.8 Hz, 1H) , 7.91 (d, J = 7.5 Hz, 1H) , 7.85 (dd, J= 7.6, 1.1 Hz, 1H) , 7.63 (ddd, J= 8.1, 7.3, 1.7 Hz, 1H) , 7.41 - 7.29 (m, 2H) , 3.35 (s, 3H) , 0.36 (s, 9H) ; 13C NMR (126 MHz, CDC13) delta 191.2, 147.4, 141.9, 138.3, 136.6, 136.0, 134.8, 132.1, 131.2, 130.5, 129.7, 126.0, 124.6, 39.1, -1.2; LR-MS calcd. for C17H20NO3S S X [M+H]+ 346.09, found 345.86.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 145.
[2]Patent: WO2017/49158,2017,A1 .Location in patent: Page/Page column 101; 102.
[3]Patent: WO2018/170275,2018,A1 .Location in patent: Page/Page column 84; 89-90.

25
[ 26638-53-9 ]
[ 98-80-6 ]
6-methyl-3-phenyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium phosphate; palladium diacetate; johnphos; In toluene; at 100℃; for 18h;Sealed tube; Inert atmosphere;	The coupling was conducted according to the procedure of Buchwald et al . 2004. Ketone 3f (308 mg, 1.0 mmol) , phenylboronic acid (228 mg, 1.5 mmol), K3PO4 (425 mg, 2.0 mmol), Pd (OAc) 2 (2.2 mg, 1 molpercent) and 2- (di~ tert-butylphosphino) biphenyl (JohnPhos) (6.0 mg, 2 molpercent ) were added to a reaction vial and sealed with a screw-cap equipped with a teflon septum. The vial was evacuated and backfilled with argon ( 3x) , and toluene (3 mL, de-oxygenated before use by standard "freeze-pump- thaw" technique) was added via syringe, and the reaction mixture was stirred at 100 °C for 18 h . The reaction mixture was diluted with CC12, washed with water, dried over Na2S04 and concentrated. The crude product was crystallized from MeOH/ethyl acetate (~5:1). The ketone 3t was obtained as orange crystals (315 mg, 90 percent) . XH NMR (400 MHz, Acetone-ds) delta 8.27 (dd, J = 8.1, 1.7 Hz, 1H) , 8.18 (dd, J = 1.9, 0.3 Hz, 1H) , 8.15 (dd, J = 8.0, 1.9 Hz, 1H) , 8.04 (dd, J - 8.0, 0.4 Hz, 1H), 7.89 - 7.83 (m, 2H) , 7.76 iddd, J = 8.2, 7.2, 1.7 Hz, 1H) , 7.61 - 7.54 (m, 3H , 7.51 (ad, J = 7. , 1.3 Hz, iH) , 7.45 (ddd, J = 8.2, 7.2, 1.2 Hz, IH) , 3.42 (s, 3H) ; 13C NMR (101 MHz, Acetone-dg) delta 191.5, 145.8, 143.1, 139.0, 138.2, 136.0, 135.7, 133.0, 132.4, 132.1, 131.7, 130.2, 129.9, 128.2, 126.6, 125.9, 124.0, 39.4; LR-MS calcd. for C20H16NO3S [M+H]+ 350.08, found 350.14.

References: [1]Patent: WO2015/138791,2015,A1 .Location in patent: Page/Page column 148.

26
2-(N-methyl-N-phenyl-aminesulfonyl)-4-chloro benzoic acid [ No CAS ]
[ 26638-53-9 ]

Yield	Reaction Conditions	Operation in experiment
94.9%		The 32.6g (0.1mol) 2 - (N-methyl-N-phenyl-amine sulfonyl) - 4-chloro-benzoic acid is added to the 326g methylene chloride, by adding 17.8g (0.15mol) thionyl chloride and 32.6g mixed solution of methylene chloride, 40 C -44 C heating to reflux, the reaction 4 hours, after the reaction, cooling to room temperature, then adding 28.4g (0.15mol) titanium tetrachloride and 32.6g mixed solution of methylene chloride, 40 C -44 C heating to reflux, the reaction 3 hour; after the reaction by adding the reaction liquid 326g hydrolyze in water, layered, the layer using 97.8g dichloromethane extraction, combined with the organic layer, to concentrated to dry 32.6g methanol refining, filtering, drying to obtain tianeptine intermediate 3-chloro-6-methyl-dibenzo [c, f] [1,2] parathiazine -11 (6H)-one -5,5-dioxide 29.2g, molar yield 94.9%, liquid phase purity> 99.6%.
80%	With triethylamine; In 5,5-dimethyl-1,3-cyclohexadiene; for 10h;Reflux;	Compound 4 (32.6 g, 0.1 mol) was dissolved in 250 mL of xylene in a 500 mL three-necked flask.32 g of perfluorosulfonic acid resin catalyst was added. Heating to reflux and reacting for 10 hours,Cool to room temperature, filter, solid wash with xylene, sealed package directly next time.The filtrate was recovered under reduced pressure, and the crude material was crystallised from ethanol to give the product 24.6 g.The yield was 80%.

References: [1]Patent: CN105503774,2016,A .Location in patent: Paragraph 0017.
[2]Patent: CN110172045,2019,A .Location in patent: Paragraph 0020; 0027-0029; 0036-0037.

27
4-chloro-2-(N-methyl-N-phenylaminesulfonyl)benzoic acid methyl ester [ No CAS ]
[ 26638-53-9 ]

Yield	Reaction Conditions	Operation in experiment
96.4%	With sulfuric acid; at 40 - 65℃; for 5h;Large scale; Green chemistry;	339KG intermediate B, adding the concentrated sulfuric acid 780KG reactor, heated to 40 degrees,Stir, continue to heat up to 65 degrees, the reaction 5 hours. High performance liquid phase monitoring of intermediate B conversion is complete,Cooling to 20 degrees, the reaction solution slowly transferred to the 1000KG ice water inside the reactor,Outside the ice brine cooling, temperature control is not high 50 degrees. After the transfer is completed, the temperature is reduced to 8 degrees crystallization for 3 hours,Centrifuge white solid wet weight 389KG, HPLC: 98.8percentThe obtained solid was transferred to a reaction kettle, and the inside of the kettle was preliminarily loaded into methanol 1400KG. After heating and dissolving,Cooling to 6 degrees crystallization 6 hours, centrifugal fine 60 degrees drying total finished product 296KG, yield 96.4percentHPLC: 99.9percent.Refined mother liquor for distillation and recovery of methanol recycling;The reaction mother liquor was adjusted to pH 7.0 via sodium hydroxide and concentrated to precipitate the sodium sulfate by-product.

References: [1]Patent: CN104031005,2016,B .Location in patent: Paragraph 0036-0040.

28
[ 26638-53-9 ]
11-hydroxy-3-iodo-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2017/49158,2017,A1 .

29
[ 26638-53-9 ]
11-chloro-3-iodo-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2017/49158,2017,A1 .

30
hydroxy[(4-methylphenyl)sulfonyl]oxy}-(2,4,6-trimethylphenyl)-λ₃–iodine [ No CAS ]
[ 26638-53-9 ]
[ 27607-77-8 ]
(3-chloro-6-methyl-5,5-dioxido-11-oxo-6,11-dihydrodibenzo[c,f][1,2]thiazepin-9-yl)(mesityl)iodonium trifluoromethanesulfonate [ No CAS ]

References: [1]Organic Letters,2017,vol. 19,p. 3939 - 3942.

31
[ 26638-53-9 ]
3-ethynyl-6-methyldibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

References: [1]Patent: WO2018/170275,2018,A1 .

32
[ 26638-53-9 ]
[ 1066-54-2 ]
6-methyl-3-((trimethylsilyl)ethynyl)dibenzo[c,f][1,2]thiazepin-11(6H)-one 5,5-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; XPhos; In N,N-dimethyl acetamide; at 110℃; for 3h;	Pd2dba (20.6 mg, 0.0225 mmol), XPhos (21.5 mg, 0.0450 mmol), and K2CO3 were combined in anhydrous DMF (3.0 mL) and the dark-brown mixture was stirred at room temperature for 5 min. Ketone 3d (462 mg, 1.50 mmol) and (trimethylsilyl) acetylene (505 pL, 2.25 mmol) were then added and the mixture was heated to 110 °C for 3 h. The mixture was then cooled to room temperature, diluted with water (20 mL) , and extracted with Et20 (3 x 30 mL) . The combined organics were washed with water (2 x 20 mL) and brine (20 mL) , dried over a2SC , and concentrated to give an orange-brown solid. This material was purified by column chromatography (6:4 hexanes : CH2CI2, 3 column volumes ? 1:1 hexanes : CH2CI2, 5 column volumes) to provide pure ketone 3g as pale-yellow foam, which, on addition of a little Et20, formed powdery, pale-yellow crystals (553 mg, 81percent) . 1H NMR (400 MHz, CDCI3) delta 8.31 (dd, J = 8.1, 1.7 Hz, 1H) , 8.01 (d, J = 1.6 Hz, 1H) , 7.91 (d, J = 8.0 Hz, 1H) , 7.75 (dd, J = 8.0, 1.6 Hz, 1H) , 7.68 - 7.61 (m, 1H) , 7.38 (ddd, J = 8.2, 7.3, 1.2 Hz, 1H) , 7.34 (dd, J = 8.1, 1.1 Hz, 1H) , 3.36 (s, 3H) , 1.21 - 1.10 (m, 21H) ; 13C NMR (101 MHz, CDCI3) delta 190.1, 141.6, 137.3, 136.4, 135.3, 135.0, 132.2, 131.8, 131.2, 128.6, 128.1, 126.3, 124.8, 104.3, 97.5, 39.2, 18.8, 11.4.

References: [1]Patent: WO2018/170275,2018,A1 .Location in patent: Page/Page column 84; 91.

33
[ 106-43-4 ]
[ 26638-53-9 ]

References: [1]Patent: CN110172045,2019,A .

34
[ 34981-38-9 ]
[ 26638-53-9 ]

References: [1]Patent: CN110172045,2019,A .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Fischer Indole Synthesis • General Reactivity • Grignard Reaction • Halogenation • Heat of Combustion • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 26638-53-9

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CAS No.: 26638-53-9

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[ 26638-53-9 ]

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{[proInfo.proName]}

CAS No.: 26638-53-9

{[proInfo.proName]}

CAS No.: 26638-53-9

Alternative Products

Product Details of [ 26638-53-9 ]

Safety of [ 26638-53-9 ]

Computational Chemistry of [ 26638-53-9 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 26638-53-9 ]

[ 26638-53-9 ] Synthesis Path-Downstream 1~34

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 26638-53-9 ]

Chlorides

Ketones

Sulfamides

Related Parent Nucleus of [ 26638-53-9 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 26638-53-9 ]

Related Parent Nucleus of
[ 26638-53-9 ]