335349-57-0|5-Chloro-4-iodo-2-nitroaniline| Ambeed

Structure of 335349-57-0

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Quality Control of [ 335349-57-0 ] Purity: 95% SDS Specification

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Product Details of [ 335349-57-0 ]

CAS No. :	335349-57-0
Formula :	C₆H₄ClIN₂O₂
M.W :	298.47
SMILES Code :	NC1=CC(Cl)=C(I)C=C1[N+]([O-])=O
MDL No. :	MFCD14706094
InChI Key :	KWHURWOGZQWLTK-UHFFFAOYSA-N
Pubchem ID :	22317548

Safety of [ 335349-57-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H317
Precautionary Statements:	P280

Computational Chemistry of [ 335349-57-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	57.4
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	71.84 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.49
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	2.9
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.44
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.	1.8
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	0.63
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.85

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.82
Solubility	0.045 mg/ml ; 0.000151 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.	-4.07
Solubility	0.0255 mg/ml ; 0.0000853 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	-2.98
Solubility	0.316 mg/ml ; 0.00106 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	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	No
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	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.06 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	4.0 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)	2.49

Application In Synthesis of [ 335349-57-0 ]

* 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 [ 335349-57-0 ]

[ 335349-57-0 ] Synthesis Path-Downstream 1~35

1
[ 335349-57-0 ]
[ 109-86-4 ]
[ 335349-68-3 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

2
[ 335349-57-0 ]
[ 79-14-1 ]
C₈H₇IN₂O₅ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

3
[ 335349-57-0 ]
[ 598-42-5 ]
C₈H₈IN₃O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

4
[ 335349-57-0 ]
[ 175276-17-2 ]
C₁₂H₁₆IN₃O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

5
[ 335349-57-0 ]
[ 107-16-4 ]
C₈H₆IN₃O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

6
[ 1635-61-6 ]
[ 335349-57-0 ]

Yield	Reaction Conditions	Operation in experiment
88%	With N-iodo-succinimide; acetic acid; In water; at 50℃; for 3.0h;Inert atmosphere;	Compound number 103 (i.e., 6-chloro-5-(3-chlorophenyl)-2-trifluoromethylthiobenzimidazole) was prepared as follows. A 50-mL round-bottom flask was purged and maintained with an inert atmosphere of nitrogen. 5-chloro-2-nitroaniline (10 g, 57.95 mmol, 1.00 equiv), acetic acid (100 mL) and NIS (13 g, 57.78 mmol, 1.00 equiv) was placed in the flask. The resulting solution was stirred for 3 h at 50 C. in an oil bath. The resulting solution was poured into 300 mL of H2O. The solid was collected by filtration. The solid was washed with 200 mL of (sat.) sodium bicarbonate and 3×200 mL of H2O. This resulted in 17 g (88%) of 5-chloro-4-iodo-2-nitroaniline as a yellow solid.
85%	With N-iodo-succinimide; acetic acid; at 55℃; for 2.0h;Large scale;	Compound 1 is2-nitro-5-chloro-aniline(1500 g, 8.7 mol) was added to 15 L of acetic acid,Then add N-iodosuccinimide See 3(1957. (^, 8.711101), heated to 55 (: reaction 211, 11 (: test the end of the reaction).The reaction solution was cooled to 10 C, filtered, the cake was washed with acetic acid, washed with water and saturated sodium bicarbonate solution, and washed with water until neutral.The crude product was dried to give the compound 2S 2-nitro-4-iodo-5-chloroaniline (2200 g, 7.4 mol) in 85%
84%	With potassium acetate; Iodine monochloride; acetic acid; at 60℃; for 18.0h;	5-chloro-2-nitroaniline (5.00 g, 29.0 mmol), potassium acetate (5.69 g, 57.9 mmol) and iodine monochloride (9.41 g, 57.9 mmol) were stirred in acetic acid (100 ml) at 60C for 18h. Water was added to the mixture and the resulting suspension was filtered, washed with water and dried at 60C under reduced pressure to give 7.2 g (84 % yield) of the title compound. 1H NMR (400 MHz, DMSO-d6) _ ppm 7.26 (s, 1H) 7.60 (s, 2 H) 8.36 (s, 1H)

	With Iodine monochloride; In sodium acetate; acetic acid;	Example A1 5-Chloro-4-iodo-2-nitro-phenylamine Prepared from 5-chloro-2-nitroaniline by iodination with iodine monochloride in HOAc/NaOAc according to the general procedure A (80 C.). Obtained as an orange solid. MS (EI) 298 (M+) and 300 [(M+2)+]; mp 202-203 C. (dec.).
	With Iodine monochloride; In sodium acetate; acetic acid;	Example A1 5-Chloro-4-iodo-2-nitro-phenylamine The title compound was prepared from 5-chloro-2-nitroaniline by iodination with iodine monochloride in HOAc/NaOAc according to the general procedure A (80 C.). Obtained as an orange solid. MS (EI) 298 (M+) and 300 [(M+2)+]; mp 202-203 C. (dec.).
	With N-iodo-succinimide; acetic acid; at 50℃;	Step A 5-chloro-4-iodo-2-nitroaniline. To a solution of 5-chloro-2-nitroaniline (25 g, 145 mmol) in AcOH (250 mL) was added N-iodosuccinimide (32.6 g 145 mmol). The mixture was stirred overnight at 50 C., cooled down to rt and filtered. The solid residue was washed with AcOH, water, saturated aqueous NaHCO3 and water, a nd then dried to afford the desired product as a brown solid, which was used in the next step without further purification.
	With N-iodo-succinimide; In acetic acid; at 55℃; for 16.0h;	A mixture of 5-chloro-2-nitroaniline (20.1 g, 116 tnmol) and N-iodosuccinimide (26.2 g, 116 mmol) in 260 niL of acetic acid was heated at 55 C for 16 h and then cooled in an ice-bath. The resulting yellow solid was collected by filtration and rinsed with acetic acid, water, aqueous NaHCO3 and water, and let stand in air for 2 h to provide 5-chloro-4-iodo-2~mtroaniline 1-5 as a yellow solid. 1H NMR (500 MHz, DMSO-d6): delta 7.23 (s, IH)5 8.32 (S5 IH)5 7.57 (s, 2H).
	With N-iodo-succinimide; In acetic acid; at 50℃;	To a solution of 5-chloro-2-nitroaniline (25 g, 145 mmol) in AcOH (250 mL) was added LambdaModosuccinimide (32.6 g 145 mmol). The mixture was stirred overnight at 500C, cooled to rt and filtered. The solid residue was washed with AcOH, water, saturated aqueous NaHCO3 and water, and then dried to afford the desired product as a brown solid, which was used in the next step without further purification.
	With N-chloro-succinimide; In acetic acid; at 50℃;	To a solution of 5-chloro-2-nitroaniline (25 g, 145 mmol) in AcOH (250 mL) was added JV-iodosuccinimide (32.6 g 145 mmol). The mixture was stirred overnight at 5O0C, cooled to rt and filtered. The solid residue was washed with AcOH, water, saturated aqueous NaHCO3 and water, and then dried to afford the desired product as a brown solid, which was used in the next step without further purification.
		To a solution of 5-chloro-2-nitroaniline (25 g, 145 mmol) in AcOH (250 mL) was added N-iodosuccinimide (32.6 g 145 mmol). The mixture was stirred overnight at 50 C, cooled down to rt and filtered. The solid residue was washed with AcOH, water, saturated aqueous NaHC03 and water, and then dried to afford the desired product as a brown solid, which was used in the next step without further purification.
	With sodium acetate; Iodine monochloride; acetic acid; at 90℃; for 3.0h;	EXAMPLE 31A; 5-chloro-4-iodo-2-nitroaniline; To a mixture of 5-chloro-2-nitroaniline (8.63 g, 50 mmol) and sodium acetate (4.31 g,52.5 mmol) in acetic acid (45 mL) was added a solution of iodine monochloride (8.52 g, 52.5 mmol) in acetic acid (25 mL) slowly. After the addition, the suspension was stirred at 90C for 3 hours. The mixture was cooled and poured into ice-water. The precipitate was collected by filtration and air-dried to afford the title compound. ]H NMR (300 MHz, dimethylsulfoxide-de) delta ppm 8.36 (s, 1 H) 7.60 (s, 2 H) 7.27 (s, 1 H). MS ESI(-) m/z 296.1 (M-H)".

References: [1]Synlett,2008,p. 1467 - 1470.
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.
[3]MedChemComm,2013,vol. 4,p. 1118 - 1123.
[4]Patent: US2013/281392,2013,A1 .Location in patent: Paragraph 0148; 0150; 0151.
[5]Patent: CN106496037,2017,A .Location in patent: Paragraph 0026-0028.
[6]Patent: WO2017/207534,2017,A1 .Location in patent: Page/Page column 183.
[7]Patent: US6407094,2002,B1 .
[8]Patent: US6544985,2003,B2 .
[9]Patent: US2010/81643,2010,A1 .Location in patent: Page/Page column 36.
[10]Patent: WO2010/47982,2010,A1 .Location in patent: Page/Page column 91.
[11]Patent: WO2010/51176,2010,A1 .Location in patent: Page/Page column 80.
[12]Patent: WO2010/51206,2010,A1 .Location in patent: Page/Page column 80-81.
[13]Patent: WO2011/106273,2011,A1 .Location in patent: Page/Page column 66.
[14]Patent: WO2012/45196,2012,A1 .Location in patent: Page/Page column 60.
[15]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.
[16]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

7
[ 335349-57-0 ]
C₆H₅IN₂O₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

8
[ 335349-57-0 ]
[ 24424-99-5 ]
C₁₆H₂₀ClIN₂O₆ [ No CAS ]

References: [1]Synlett,2008,p. 1467 - 1470.
[2]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

9
[ 67-56-1 ]
[ 335349-57-0 ]
[ 335349-66-1 ]

Yield	Reaction Conditions	Operation in experiment
97%	With potassium hydroxide; In dimethyl sulfoxide; at 30 - 60℃; for 4.0h;Large scale;	Compound 2S <strong>[335349-57-0]2-nitro-4-iodo-5-chloroaniline</strong> (2200 g, 7.4 mol) was added to a solution of 7.3 L of dimethylsulfoxide (DMS0) and7.3 L methanol (Mu0H) mixed solution, then add K0H (1040g, 18.4mo 1),Temperature control at 30 C plus finish. And then heated to 60 C reaction 4h, TLC detection reaction is complete, then cooled to room temperature, the reaction solution into 10L of water, Stirred for 15min, filtered, the filter cake washed with water to neutral, drying the compound 3S 3-methoxy-4-iodo-5-nitro-aniline(2100 g, 7.14 mol) Yield 97%

References: [1]Patent: CN106496037,2017,A .Location in patent: Paragraph 0029-0032.
[2]MedChemComm,2013,vol. 4,p. 1118 - 1123.
[3]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 6811 - 6815.

10
[ 335349-57-0 ]
[ 105-56-6 ]
[ 335349-97-8 ]

Yield	Reaction Conditions	Operation in experiment
	In dimethyl sulfoxide;	Example XVII (R=CN; R'=Et; R"=H) (RS)-(5-Amino-2-iodo-4-nitro-phenyl)-cyano-acetic acid ethyl ester Prepared as described for example XVI from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (14.9 g, 50 mmol), ethyl cyanoacetate (14.7 mL, 100 mmol) and KOBut (11.2 g, 100 mmol) in DMSO (60 mL) at 100 C. for 2 h. Obtained as a dark brown gum. MS (EI) 375 (M+).

References: [1]Patent: US6407094,2002,B1 .

11
[ 335349-57-0 ]
[ 75-65-0 ]
[ 503-38-8 ]
[ 335349-60-5 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; ethyl acetate;	Example B1 (5-Chloro-4-iodo-2-nitro-phenyl)-carbamic acid tert.-butyl ester Prepared the isocyanate from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (7.0 g, 23.45 mmol) with diphosgene (2.12 mL, 17.6 mmol) in EtOAc (30 mL), followed by treatment with tert.-BuOH (100 mL) in CH2Cl2 (100 mL) according to the general procedure B (method a). Obtained as a yellow solid (7.1 g, 76%). MS (EI) 398 (M+) and 400 [(M+2)+]; mp 82-84 C.
	In dichloromethane; ethyl acetate;	Example B1 (5-Chloro-4-iodo-2-nitro-phenyl)-carbamic acid tert.-butyl ester The title compound was prepared via the isocyanate from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (7.0 g, 23.45 mmol) with diphosgene (2.12 mL, 17.6 mmol) in EtOAc (30 mL), followed by treatment with tert.-BuOH (100 mL) in CH2Cl2 (100 mL) according to the general procedure B (method a). Obtained as a yellow solid (7.1 g, 76%). MS (EI) 398 (M+) and 400 [(M+2)+]; mp 82-84 C.

References: [1]Patent: US6407094,2002,B1 .
[2]Patent: US6544985,2003,B2 .

12
[ 335349-57-0 ]
[ 7580-85-0 ]
[ 335349-76-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In dimethyl sulfoxide;	Example E6 5-(2-tert.-Butoxy-ethoxy)-4-iodo-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (14.9 g, 50 mmol), 2-tert.-butoxyethanol (29.5 g, 250 mmol) and KOH (3.99 g, 60 mmol) in DMSO (25 mL) at 23 C. according to the general procedure E. Obtained as a yellow solid (14.3 g). MS (ISP) 381 [(M+H)+]; mp 144-146 C.

References: [1]Patent: US6407094,2002,B1 .

13
[ 335349-57-0 ]
[ 100-79-8 ]
[ 335349-94-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In dimethyl sulfoxide;	Example E5 (RS)-5-(2,2-Dimethyl-[1,3]dioxolan-4-ylmethoxy)-4-iodo-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (4.48 g, 15 mmol), D,L-alpha, beta-isopropylidene-glycerol (10 mL, 81 mmol) and KOH (1.01 g, 18 mmol) in DMSO (10 mL) at 23 C. according to the general procedure E. Obtained as a yellow solid (4.9 g). MS (ISN) 393 [(M-H)-]; mp 151 C.

References: [1]Patent: US6407094,2002,B1 .

14
[ 335349-57-0 ]
[ 23783-42-8 ]
[ 335349-70-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In dimethyl sulfoxide;	Example E4 4-Iodo-5-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (9.48 g, 32 mmol), tetraethyleneglycol monomethyl ether (19 g, 91 mmol) and KOH (2.31 g, 35 mmol) in DMSO (25 mL) at 60 C. according to the general procedure E. Obtained as a red oil (8.4 g). MS (ISP) 471 [(M+H)+].

References: [1]Patent: US6407094,2002,B1 .

15
[ 335349-57-0 ]
[ 335349-64-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In dimethyl sulfoxide;	Example E1 5-Allyloxy-4-iodo-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example Al) (15.0 g, 50 mmol), allyl alcohol (50 mL) and KOH (7.96 g, 121 mmol) in DMSO (50 mL) according to the general procedure E. Obtained as an orange solid (9.38 g). MS (EI) 320 (M+); mp 74 C.

References: [1]Patent: US6407094,2002,B1 .

16
[ 335349-57-0 ]
[ 335349-66-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In methanol; dimethyl sulfoxide;	Example E2 4-Iodo-5-methoxy-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (2.98 g, 10 mmol), methanol (10 mL) and KOH (1.45 g, 22 mmol) in DMSO (10 mL) according to the general procedure E. Obtained as an orange solid (2.9 g). MS (ISP) 295 [(M+H)+] and 312 [(M+NH4)+]; mp 189 C.

References: [1]Patent: US6407094,2002,B1 .

17
[ 335349-57-0 ]
[ 335349-68-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In 2-methoxy-ethanol; dimethyl sulfoxide;	Example E3 4-Iodo-5-(2-methoxy-ethoxy)-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (2.98 g, 10 mmol), 2-methoxyethanol (7.9 mL, 100 mmol) and KOH (1.45 g, 22 mmol) in DMSO (8 mL) according to the general procedure E. Obtained as an orange solid (2.8 g). MS (ISN) 337 [(M-H)-]; mp 121-122 C.

References: [1]Patent: US6407094,2002,B1 .

18
[ 4045-24-3 ]
[ 335349-57-0 ]
[ 335349-83-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; In dimethyl sulfoxide;	Example C5 [4-Iodo-5-(4-methoxy-piperidin-1-yl)-2-nitro-phenyl]-carbamic acid tert.-butyl ester Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (6.91 g, 23.15 mmol), 4-methoxypiperidine (4.0 g, 34.73 mmol) and NaHCO3 (5.83 g, 69.45 mmol) in DMSO (230 mL) at 100 C. according to the general procedure C (method b). The obtained brown solid (7.95 g) was converted to the title compound according to the general procedure B (method c). Obtained as a yellow solid (6.55 g). MS (ISP) 478 [(M+H)+]; mp 133-135 C.

References: [1]Patent: US6407094,2002,B1 .

19
[ 335349-57-0 ]
[ 105-13-5 ]
[ 335349-78-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In dimethyl sulfoxide;	Example E7 4-Iodo-5-(4-methoxy-benzyloxy)-2-nitro-phenylamine Prepared from <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example Al) (5.97 g, 20 mmol), 4-methoxybenzyl alcohol (4.98 mL, 40 mmol) and KOH (1.58 g, 24 mmol) in DMSO (30 mL) at 23 C. according to the general procedure E. Obtained as a yellow-brown solid (2.94 g). MS (ISN) 399 [(M-H)-]; mp 183 C.

References: [1]Patent: US6407094,2002,B1 .

20
[ 335349-57-0 ]
[ 473547-09-0 ]
[ 75-89-8 ]
[ 24424-99-5 ]
[ 473547-08-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; trifluoroacetic acid; In dichloromethane; dimethyl sulfoxide;	Example B4 [4-Iodo-2-nitro-5-(2,2,2-trifluoro-ethoxy)-phenyl]-carbamic acid tert.-butyl ester The title compound was prepared via the di-Boc-compound from 4-iodo-2-nitro-5-(2,2,2-trifluoro-ethoxy)-phenylamine [prepared by stirring <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Example A1) (8.95 g, 30 mmol), 2,2,2-trifluoroethanol (30 mL) and KOH (4.36 g, 66 mmol) in DMSO (60 mL) at 23 C. for 35 days.] (10.41 g, 29 mmol) and Boc2O (12.87 g, 59 mmol), followed by treatment with 2 eq. TFA in CH2Cl2 according to the general procedure B (method c). Obtained as a yellow solid (13.34 g, 100%). MS (ISN) 461 [(M-H)-].

References: [1]Patent: US6544985,2003,B2 .

21
[ 335349-57-0 ]
[ 107-18-6 ]
[ 335349-64-9 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1091 - 1095.

22
[ 335349-57-0 ]
[ 1219741-20-4 ]

Yield	Reaction Conditions	Operation in experiment
74%	With ammonium chloride; In ethanol; water; at 70℃; for 2.0h;	Next, a solution of <strong>[335349-57-0]5-chloro-4-iodo-2-nitroaniline</strong> (15 g, 50.26 mmol, 1.00 equiv) in ethanol/H2O (400/50 mL), Fe powder (16.9 g, 301.79 mmol, 6.00 equiv) and NH4Cl (8 g, 149.53 mmol, 3.00 equiv) was placed into a 1000-mL round-bottom flask. The resulting solution was stirred for 2 h at 70 C. The resulting mixture was concentrated under vacuum. The resulting solution was extracted with 3×500 mL of ethyl acetate and the organic layers combined. The resulting mixture was washed with 3×100 mL of brine, dried and concentrated under vacuum. This resulted in 10 g (74%) of 4-chloro-5-iodobenzene-1,2-diamine as a black solid.
		Step B 4-chloro-5-iodobenzene-1,2-diamine. To a suspension of <strong>[335349-57-0]5-chloro-4-iodo-2-nitroaniline</strong> (36.5 g, 122 mmol) in EtOH (800 mL) and water (150 mL) was added iron powder (38 g, 673 mmol) and NH4Cl (16 g, 306 mmol). The mixture was heated under nitrogen at 50 C. overnight. Additional iron powder (38 g, 673 mmol) and NH4Cl (16 g, 306 mmol) were added and heating was continued for 45 h. The reaction mixture was cooled, filtered and concentrated. The residue was re-dissolved in ethyl acetate and washed with sodium bicarbonate solution. The organic phase was concentrated to afford the desired product as a gray solid, which was used in the next step without further purification.
	With water; iron; ammonium chloride; In ethanol; at 60℃; for 40.0h;	To a mixture of 5-chloro-4-iodo-2- nitroaniline 1-5 (31.7 g, 106 mmol) and iron powder (59.0 g, 1060 mmol) in 880 mL ethanol was added a solution OfNH4Cl (28 g, 530 mmol) in 240 mL of water. The resulting mixture was mechanically stirred at 60 C for 40 h. After cooling to rt the mixture was filtered and the filtrate reduced to about 500 mL by rotary evaporation. This filtrate was diluted with 1 L of EtOAc and I L of water, and shaken. The organic layer separated, washed with brine, dried (MgSO4) and evaporated to provide crude product. The crude product was dissolved in 80 mL of EtOAc, diluted with 80 mL of hexanes and injected onto a 330 g column Of SiO2, which was pre-eluted with 33% EtOAc in hexanes. The column was subjected to MPLC eluting at 100 mL/min with 33% EtOAc in hexanes (15 min) and then 50% EtOAc (20 min) to provide 5-chloro-4-iodo-l,2- phenylenediamine 1-6. Impure fractions of residue were resubjected to MPLC on a 330 g column of SiO2 by the same method to provide additional 5-chloro-4-iodo-l ,2-phenylenediamme 1-6 as an amorphous solid. 1H NMR (500 MHz, DMSO-d6): delta 4.77 (s, 2H), 4.91 (s, 2H), 6.66 (S5 IH), 6.93 (s5 IH); LC-MS: calculated for C6H6ClIN2 267.9, observed m/e 269.0 (M + H)+.

	With iron; ammonium chloride; In ethanol; water; at 50℃;Inert atmosphere;	To a suspension of <strong>[335349-57-0]5-chloro-4-iodo-2-nitroaniline</strong> (Intermediate 1, 36.5 g, 122 mmol) in EtOH (800 mL) and water (150 mL) was added iron powder (38 g, 673mmol) and NEta4CI (16 g, 306 mmol). The mixture was heated under nitrogen at 5O0C overnight. Additional iron powder (38 g, 673 mmol) and NH4Cl (16 g, 306 mmol) were added and heating was continued for 45 h. The reaction mixture was cooled, filtered and concentrated. The residue was re-dissolved in ethyl acetate and washed with sodium bicarbonate solution. The organic phase was concentrated to afford the desired product as a gray solid, which was used in the next step without further purification.
	With water; iron; ammonium chloride; In ethanol; at 50℃;Inert atmosphere;	To a suspension of <strong>[335349-57-0]5-chloro-4-iodo-2-nitroaniline</strong> (Intermediate 6, 36.5 g, 122 mmol) in EtOH (800 niL) and water (150 mL) was added iron powder (38 g, 673mmol) and NH4Cl (16 g, 306 mmol). The mixture was heated under nitrogen at 5O0C overnight. Additional iron powder (38 g, 673 mmol) and NH4Cl (16 g, 306 mmol) were added and heating was continued for 45 h. The reaction mixture was cooled, filtered and concentrated. The residue was re-dissolved in ethyl acetate and washed with sodium bicarbonate solution. The organic phase was concentrated to afford the desired product as a gray solid, which was used in the next step without further purification.
	With iron; ammonium chloride; In ethanol; water; at 50℃;Inert atmosphere;	To a suspension of <strong>[335349-57-0]5-chloro-4-iodo-2-nitroaniline</strong> (36.5 g, 122 mmol) in EtOH (800 mL) and water (150 mL) was added iron powder (38 g, 673 mmol) and NH4C1 (16 g, 306 mmol). The mixture was heated under nitrogen at 50 C overnight. Additional iron powder (38 g, 673 mmol) and NH4C1 (16 g, 306 mmol) were added and heating was continued for 45 h. The reaction mixture was cooled, filtered and concentrated. The resulting residue was re-dissolved in ethyl acetate and washed with sodium bicarbonate solution. The organic phase was concentrated to afford the desired product as a gray solid, which was used in the next step without further purification.

References: [1]Patent: US2013/281392,2013,A1 .Location in patent: Paragraph 0148; 0150; 0151.
[2]Patent: US2010/81643,2010,A1 .Location in patent: Page/Page column 36.
[3]Patent: WO2010/47982,2010,A1 .Location in patent: Page/Page column 91.
[4]Patent: WO2010/51176,2010,A1 .Location in patent: Page/Page column 80-81.
[5]Patent: WO2010/51206,2010,A1 .Location in patent: Page/Page column 81.
[6]Patent: WO2011/106273,2011,A1 .Location in patent: Page/Page column 66.
[7]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.
[8]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

23
[ 335349-57-0 ]
[ 536-74-3 ]
[ 1224840-90-7 ]

Yield	Reaction Conditions	Operation in experiment
	With tetrabutylammonium acetate;palladium diacetate; In N,N-dimethyl-formamide; at 65℃; for 18.0h;Inert atmosphere;	A 20 mL scintillation vial equipped with a stirring bar and a septum cap was charged with Pd(OAc)2 (5.6 mg, 5 mol%) and <strong>[335349-57-0]5-chloro-4-iodo-2-nitro-phenylamine</strong> (Intermediate 1, 149.0 mg, 0.500 mmol). The vial was purged with N2 and a solution of ethynyl-benzene (56.1 mg, 0.549 mmol) was added followed by a solution of tetrabutylammonium acetate (182.0 mg, 0.750 mmol) in DMF (3 mL). The resulting mixture was stirred at 650C for 18h, cooled down to rt, diluted with water (4 mL) and extracted with EtOAc (3 mL, then twice with 1 mL). The organic layers were combined, washed with water (three times, 1 mL) and evaporated to dryness in vacuo. The resulting residue was dissolved in 1 :1 MeOH/EtOAc (3 mL) and passed through a Thiol StratoSphere SPE cartridge (Polymer Labs). The solution was evaporated to dryness in vacuo to give the crude product as brown solid. LR-MS (API-ES): calculated for C4H9ClN2O2 272.1, observed m/e 273.0 (M + H)+ (Rt 3.40 min). The crude product was used in the next step without further purification.

References: [1]Patent: WO2010/51176,2010,A1 .Location in patent: Page/Page column 84.

24
[ 335349-57-0 ]
[ 5122-94-1 ]
[ 1224840-93-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;FibreCat; In ethanol; water; at 110℃; for 0.13333299999999998h;Microwave irradiation;	A 5 mL Biotage microwave vial was charged with FibreCat (Aldrich, 0.4 mmol/g; 37.5 mg, 3 mol%) and biphenyl-4- boronic acid (1 19.0 mg, 0.600 mmol). A solution of S-chloro^-iodo^-nitro-phenylamine (Intermediate 1, 149.0 mg, 0.500 mmol) in EtOH (4.4 mL) was added followed by IM aqueous K2CO3 (0.6 mL). The vial was heated in a microwave synthesizer (Biotage Initiator) at 1100C for 8 min. Contents of the vial were diluted with EtOAc (2 mL) and filtered. The resulting precipitate was washed with EtOAc (three times, 2 mL). The filtrate and washes were combined and evaporated to dryness in vacuo. The residue was dissolved in EtOAc (4 mL), washed with 1 M aqueous K2CO3 (twice, 1 mL) and evaporated to dryness in vacuo to give an orange-yellow solid. LR-MS (API-ES): calculated for Ci8Hi3ClN2O2 324.1, observed m/e 367.2 (100%), 347.0 ((M + Na)+, 325.0 (M + H)+, (Rt 3.56 min). The crude product was used in the next step without further purification.

References: [1]Patent: WO2010/51176,2010,A1 .Location in patent: Page/Page column 86.

25
[ 335349-57-0 ]
[ 1219741-56-6 ]

References: [1]Patent: WO2011/106273,2011,A1 .
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.
[3]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

26
[ 335349-57-0 ]
[ 1219741-66-8 ]

References: [1]Patent: WO2011/106273,2011,A1 .

27
[ 335349-57-0 ]
[ 1219741-19-1 ]

References: [1]Patent: WO2011/106273,2011,A1 .
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.
[3]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

28
[ 335349-57-0 ]
[ 1219741-21-5 ]

References: [1]Patent: WO2011/106273,2011,A1 .
[2]Patent: US2013/281392,2013,A1 .
[3]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

29
[ 335349-57-0 ]
[ 1219741-22-6 ]

References: [1]Patent: WO2011/106273,2011,A1 .
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.
[3]ACS Medicinal Chemistry Letters,2018,vol. 9,p. 39 - 44.

30
[ 335349-57-0 ]
[ 1219741-24-8 ]

References: [1]Patent: WO2011/106273,2011,A1 .
[2]Journal of Medicinal Chemistry,2017,vol. 60,p. 9040 - 9052.

31
[ 335349-57-0 ]
[ 1332706-87-2 ]

References: [1]Patent: WO2011/106273,2011,A1 .

32
[ 335349-57-0 ]
[ 1332706-92-9 ]

References: [1]Patent: WO2011/106273,2011,A1 .

33
[ 335349-57-0 ]
4-[5-(biphenyl-4-yl)-6-chloro-1H-benzimidazol-2-yl]oxy}cyclohexanecarboxylic acid ethyl ester [ No CAS ]

References: [1]Patent: WO2011/106273,2011,A1 .

34
[ 335349-57-0 ]
[ 1332706-62-3 ]

References: [1]Patent: WO2011/106273,2011,A1 .

35
[ 335349-57-0 ]
[ 1332706-63-4 ]

References: [1]Patent: WO2011/106273,2011,A1 .

Historical Records

Technical Information

• Alkyl Halide Occurrence • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Ugi Reaction

Related Functional Groups of
[ 335349-57-0 ]

Aryls

A117771 [123158-76-9]

1-Chloro-3-iodo-5-nitrobenzene

Similarity: 0.86

A404842 [74534-15-9]

1-Chloro-2-iodo-4-nitrobenzene

Similarity: 0.82

A213033 [32337-97-6]

1-Chloro-2-iodo-3-nitrobenzene

Similarity: 0.81

A159955 [41252-95-3]

1-Chloro-4-iodo-2-nitrobenzene

Similarity: 0.80

A179084 [160938-18-1]

4-Chloro-2-iodo-1-nitrobenzene

Similarity: 0.80

Chlorides

A117771 [123158-76-9]

1-Chloro-3-iodo-5-nitrobenzene

Similarity: 0.86

A404842 [74534-15-9]

1-Chloro-2-iodo-4-nitrobenzene

Similarity: 0.82

A213033 [32337-97-6]

1-Chloro-2-iodo-3-nitrobenzene

Similarity: 0.81

A159955 [41252-95-3]

1-Chloro-4-iodo-2-nitrobenzene

Similarity: 0.80

A179084 [160938-18-1]

4-Chloro-2-iodo-1-nitrobenzene

Similarity: 0.80

Amines

A109106 [873386-86-8]

2-Chloro-4-iodo-6-nitroaniline

Similarity: 0.79

A110708 [123158-75-8]

4-Chloro-2-iodo-6-nitroaniline

Similarity: 0.79

A718885 [20691-72-9]

4-Iodo-2-nitroaniline

Similarity: 0.76

A158086 [6641-64-1]

4,5-Dichloro-2-nitroaniline

Similarity: 0.75

A227877 [15950-17-1]

4-Chloro-N-methyl-2-nitroaniline

Similarity: 0.72

Nitroes

A117771 [123158-76-9]

1-Chloro-3-iodo-5-nitrobenzene

Similarity: 0.86

A404842 [74534-15-9]

1-Chloro-2-iodo-4-nitrobenzene

Similarity: 0.82

A213033 [32337-97-6]

1-Chloro-2-iodo-3-nitrobenzene

Similarity: 0.81

A159955 [41252-95-3]

1-Chloro-4-iodo-2-nitrobenzene

Similarity: 0.80

A179084 [160938-18-1]

4-Chloro-2-iodo-1-nitrobenzene

Similarity: 0.80

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Code	Phrase
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 335349-57-0

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CAS No.: 335349-57-0

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Product Details of [ 335349-57-0 ]

Safety of [ 335349-57-0 ]

Computational Chemistry of [ 335349-57-0 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 335349-57-0 ]

[ 335349-57-0 ] Synthesis Path-Downstream 1~35

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 335349-57-0 ]

Aryls

Chlorides

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CAS No.: 335349-57-0

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CAS No.: 335349-57-0

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Physicochemical Properties

Lipophilicity

Water Solubility

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Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 335349-57-0 ]

[ 335349-57-0 ] Synthesis Path-Downstream 1~35

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Related Functional Groups of [ 335349-57-0 ]

Aryls

Chlorides

Amines

Nitroes

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[ 335349-57-0 ]