1258298-01-9|2,6-Dichloro-4-iodobenzoic acid| Ambeed

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Quality Control of [ 1258298-01-9 ] Purity: 98% SDS Specification

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Product Details of [ 1258298-01-9 ]

CAS No. :	1258298-01-9
Formula :	C₇H₃Cl₂IO₂
M.W :	316.91
SMILES Code :	O=C(O)C1=C(Cl)C=C(I)C=C1Cl
MDL No. :	MFCD22690836
InChI Key :	XXOKETZHRNJXMT-UHFFFAOYSA-N
Pubchem ID :	51341877

Safety of [ 1258298-01-9 ]

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

Computational Chemistry of [ 1258298-01-9 ] 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	56.14
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	37.3 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.74
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	3.35
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.3
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.	3.65
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	3.48
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.1

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.22
Solubility	0.0191 mg/ml ; 0.0000603 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.81
Solubility	0.049 mg/ml ; 0.000155 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	-3.93
Solubility	0.0369 mg/ml ; 0.000116 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	No
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.	-5.85 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.	0.56

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	1.0 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)	1.93

Application In Synthesis of [ 1258298-01-9 ]

* 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 [ 1258298-01-9 ]

[ 1258298-01-9 ] Synthesis Path-Downstream 1~35

1
2,6-dichloro-4-iodo-benzoic acid methyl ester [ No CAS ]
[ 1258298-01-9 ]

Yield	Reaction Conditions	Operation in experiment
88%		Methyl 2,6-dichloro-4-iodobenzoate (46 g, 0.14 mol) was dissolved in pyridine (1380 mL) and water (230 mL). Lithium iodide (37.2 g, 0.28 mol) was added in one portion. The resulting mixture was heated at 130 C. for 30 hours. The reaction was concentrated under reduced pressure. The residue was dissolved in 2N HCl (500 mL) and extracted with ethyl acetate (3×1 L). The combined organic extracts were dried over Na2SO4 and concentrated under reduced pressure. The residue was dissolved in N-methyl morpholine (5 mL) and concentrated again. The residue was diluted with 2N HCl (100 mL) and extracted with dichloromethane (3×100 mL). The combined organic extracts were dried over Na2SO4 and concentrated under reduced pressure to give 2,6-dichloro-4-iodobenzoic acid (39 g, yield: 88%). 1H NMR (DMSO-d6, 400 MHz) delta 14.26 (brs, 1H), 7.99 (s, 2H).
88%		Methyl 2,6-dichloro-4-iodobenzoate (46 g, 0.14 mol) was dissolved in pyridine (1380 mL) and water (230 mL). Lithium iodide (37.2g, 0.28 mol) was added in one portion. The resulting mixture was heated at 130 C for 30 hours. The solvent was removed. The residue was dissolved in 2N HC1 (500 mL) and extracted with ethyl acetate (3 x 1 L). Combined organic phase was dried over Na2S04 and concentrated via rotavap. The residue was dissolved in N-methyl morpholine (5 mL) and concentrated again. The residue was diluted with 2Nu HC1 (100 mL) and extracted with dichloromethane (3 x 100 mL). The organic phases were combined, dried and concentrated to give the target product (39 g, 88%). ¾ NMR (DMSO) delta 14.26 (brs, 1H), 7.99 (s, 2H).
88%	With pyridine; lithium iodide; In water; at 130℃; for 30.0h;	Methyl 2,6-dichloro-4-iodobenzoate (46 g, 0.14mol) was dissolved in pyridine (1380 mL) and water (230 mL). Lithium iodide (37.2g,0.28mol) was added in one portion. The resulting mixture was heated at 130 C for 30 hours. The solvent was removed. The residue was dissolved in 2 NHCl(500 mL) and extracted with ethyl acetate (3 x 1 L). Combined organic phase was dried over Na2SO4and concentrated viarotavap. The residue was dissolved inN-methylmorpholine(5 mL) and concentrated again. The residue was diluted with 2 NHCl(100 mL) and extracted with dichloromethane (3 x 100 mL). The organic phases were combined, dried and concentrated to give the target product (39 g, 88% yield).1H NMR (DMSO-d6)delta14.26 (brs, 1H), 7.99 (s,2H).

		Method G55 2.3 equivalents of lithium iodide was added to 1 equivalent of methyl-2,6-dichloro-4-iodobenzoate in pyridine, and the mixture heated at reflux for 8 hours. The reaction was concentrated in vacuo and the residue was partitioned between EtOAc and 1N HCl. The aqueous layer was extracted three times with EtOAc, and the combined organic layers were washed with 1M NaHCO3, dried over MgSO4 and concentrated in vacuo. The residue was dissolved in NMM and the solution concentrated in vacuo. The residue was taken up in DCM and then washed three times with 1N HCl. The organic layer was dried over MgSO4 and concentrated in vacuo to provide the benzoic acid in high enough purity to be used without further purification.
3 g		4-Amino-2,6-dichloro-phenol (50 g) was treated with B0C2O (69g ) in 1 ,4-dioxane (0.8 L) at reflux for 18h before the volatiles were removed in vacuo affording (3,5-dichloro-4-hydroxy-phenyl)-carbamic acid fert-butyl ester (70 g), which was used for next step without further purification. This procedure was repeated to afford more of this material. 86 g of the compound and 2,6-dimethylpyridine (49 g) were dissolved in DCM (0.9 L). Tf20 (104 g) was added drop-wise at -78 C. The mixture was allowed to warm to room temperature whereafter it was stirred for 2h. The crude mixture was partitioned between water and DCM. The organic layer was dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: petane:EtOAc 30: 1) to afford trifluoro-methanesulfonic acid 4-fert-butoxycarbonylamino-2,6- dichloro-phenyl ester (73 g). This material was mixed with Pd(DPPF)Ci2 (4 g), triethylamine (102 mL) in a mixture of methanol (580 mL) and DMF (384 mL). The mixture was refluxed under an atmosphere of carbon monoxide overnight before it was cooled, concentrated in vacuo. The residue was partitioned between water and EtOAc. The organic layer was washed with brine, dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: pentane:EtOAc 80: 1) to afford A-tert- butoxycarbonylamino-2,6-dichloro-benzoic acid methyl ester (12 g). 7 g of this material was dissolved in 37% aq HC1 (70 mL), and a solution of sodium nitrite (3.75 g) in water (100 mL) was added drop-wise at 0 C. The mixture was stirred for 30 min at 0 C before it was filtered and the filtrate was added to a pre-cooled solution of potassium iodide (24 g) at 0 C. The mixture was warmed to room temperature and stirred overnight. The mixture was extracted with EtOAc. The organic layer was washed with sat. aq NaHSC>3 before it was dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: pentane:EtOAc 50: 1) to afford 2,6-dichloro-4-iodo- benzoic acid methyl ester (7.9 g). This material was dissolved in a mixture of pyridine (40 mL) and water (7 mL) and treated with lithium iodide (3.2 g) at 130 C for 30h before the volatiles were removed in vacuo. The residue was partitioned between 2M aq HC1 and EtOAc. The organic layer was concentrated in vacuo to afford 2,6-dichloro-4-iodo-benzoic acid (3 g). 0.5 g of this material was stirred in thionyl chloride (8 mL) at 60 C for 3h before excess thionyl chloride was removed in vacuo. The residue was washed with ether and dried to afford 2,6-dichloro-4-iodo-benzoyl chloride (0.53g) that was used directly in the next step where it was dissolved in a mixture of DMF (20 mL) and DIPEA (0.57 mL). To this solution was added lid (277 mg). The mixture was stirred at room temperature for lh. The volatiles were removed in vacuo, and residue was purified by chromatography on silica gel (eluent: DCMMeOH 100:1 to 30:1) to afford 2,6-dichloro-4-iodo-benzoic acid N'-(2-methyl- pyrido[2,3-b]pyrazin-3-yl)-hydrazide (250 mg). This procedure was repeated to afford more material. 380 mg of the compound was dissolved in 1 ,4-dioxane (5 mL). Phosphoryl chloride (4 mL) was added, and the mixture was stirred at 90 C for 1.5h. The volatiles were removed in vacuo. The residue was partitioned between DCM and water. The organic layer was washed with sat. aq. NaHCOs, dried over NaSO i, filtered, and concentrated in vacuo. The residue was purified by preparative TLC (eluent: pentane:EtOAc 2:1) to afford example Id6 (45.5 mg). LC/MS (method WXE-AB10): RT(PDA) = 2.39 min; PDA/ELS purities 97.1% / 98.3%; mass observed 456.0.

References: [1]Patent: US2010/317643,2010,A1 .Location in patent: Page/Page column 52.
[2]Patent: WO2011/113802,2011,A2 .Location in patent: Page/Page column 116.
[3]Journal of Medicinal Chemistry,2013,vol. 56,p. 4521 - 4536.
[4]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 4370 - 4376.
[5]Patent: US2005/203135,2005,A1 .Location in patent: Page/Page column 45.
[6]Patent: WO2013/34761,2013,A1 .Location in patent: Page/Page column 24; 25.

2
[ 504-24-5 ]
[ 1258298-01-9 ]
[ 1258291-90-5 ]

Yield	Reaction Conditions	Operation in experiment
97%		Thionyl chloride (20 mL) was added to <strong>[1258298-01-9]2,6-dichloro-4-iodobenzoic acid</strong> (1.5 g, 4.73 mmol) and the mixture was heated to reflux for 5 h under nitrogen. After cooling the mixture was concentrated under reduced pressue. Toluene (10 mL) was added and the mixture was concentrated under reduced pressure again to remove residual thionyl chloride. The residue was dissolved in anhydrous THF (20 mL) and this was added dropwise to a cooled (0 C.) solution of 4-aminopyridine (0.53 g, 5.68 mmol) and triethylamine (1.32 mL, 9.46 mmol) in anhydrous THF (20 mL). After addition was complete, the mixture was stirred at room temperature under nitrogen overnight. The reaction was poured onto the ice water (50 mL) and extracted with EtOAc (2×50 mL). The combined organic extracts were dried over sodium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (Hexanes/EtOAc=3:1) to afford the desired product (1.8 g, yield: 97%.) 1HNMR (DMSO-d6, 400 MHz): 611.14 (s, 1H), 8.47 (dd, J=1.6, 4.8 Hz, 2H), 8.03 (d, J=2.0 Hz, 2H), 7.59 (dd, J=1.6, 4.8 Hz, 2H). LCMS (ESI) m/z: 393.0 [M+H+].

References: [1]Patent: US2010/317643,2010,A1 .Location in patent: Page/Page column 52.

3
[ 1258298-01-9 ]
[ 1258298-16-6 ]

Yield	Reaction Conditions	Operation in experiment
100%	With thionyl chloride;Reflux; Inert atmosphere;	A solution of <strong>[1258298-01-9]2,6-dichloro-4-iodobenzoic acid</strong> (65 mg, 0.21 mmol) in SOCl2 (3 mL) was heated to reflux under nitrogen atmosphere overnight and then cooled to room temperature. The reaction was conentrated under reduced pressure to afford 2,6-dichloro-4-iodobenzoyl chloride (70 mg, 100% yield).
99%	With thionyl chloride; for 2.0h;Reflux;	A solution of <strong>[1258298-01-9]2,6-dichloro-4-iodobenzoic acid</strong> (5.50 g, 17.4 mmol) in thionyl chloride (52 mL) was heated under reflux for 2 hours then diluted with toluene and concentrated under reduced pressure. The resultant residue was partitioned between EtOAc and saturated aqueous sodium bicarbonate solution. The organic layer was dried over Na2S04 and concentrated under reduced pressure to give the desired compound as a yellow oil (5.75 g, 99% yield). ¾ NMR (400 MHz, CDC13) delta 7.75 (s, 2H).
0.53 g	With thionyl chloride; at 60℃; for 3.0h;	4-Amino-2,6-dichloro-phenol (50 g) was treated with B0C2O (69g ) in 1 ,4-dioxane (0.8 L) at reflux for 18h before the volatiles were removed in vacuo affording (3,5-dichloro-4-hydroxy-phenyl)-carbamic acid fert-butyl ester (70 g), which was used for next step without further purification. This procedure was repeated to afford more of this material. 86 g of the compound and 2,6-dimethylpyridine (49 g) were dissolved in DCM (0.9 L). Tf20 (104 g) was added drop-wise at -78 C. The mixture was allowed to warm to room temperature whereafter it was stirred for 2h. The crude mixture was partitioned between water and DCM. The organic layer was dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: petane:EtOAc 30: 1) to afford trifluoro-methanesulfonic acid 4-fert-butoxycarbonylamino-2,6- dichloro-phenyl ester (73 g). This material was mixed with Pd(DPPF)Ci2 (4 g), triethylamine (102 mL) in a mixture of methanol (580 mL) and DMF (384 mL). The mixture was refluxed under an atmosphere of carbon monoxide overnight before it was cooled, concentrated in vacuo. The residue was partitioned between water and EtOAc. The organic layer was washed with brine, dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: pentane:EtOAc 80: 1) to afford A-tert- butoxycarbonylamino-2,6-dichloro-benzoic acid methyl ester (12 g). 7 g of this material was dissolved in 37% aq HC1 (70 mL), and a solution of sodium nitrite (3.75 g) in water (100 mL) was added drop-wise at 0 C. The mixture was stirred for 30 min at 0 C before it was filtered and the filtrate was added to a pre-cooled solution of potassium iodide (24 g) at 0 C. The mixture was warmed to room temperature and stirred overnight. The mixture was extracted with EtOAc. The organic layer was washed with sat. aq NaHSC>3 before it was dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by column chromatography on silica gel (eluent: pentane:EtOAc 50: 1) to afford 2,6-dichloro-4-iodo- benzoic acid methyl ester (7.9 g). This material was dissolved in a mixture of pyridine (40 mL) and water (7 mL) and treated with lithium iodide (3.2 g) at 130 C for 30h before the volatiles were removed in vacuo. The residue was partitioned between 2M aq HC1 and EtOAc. The organic layer was concentrated in vacuo to afford <strong>[1258298-01-9]2,6-dichloro-4-iodo-benzoic acid</strong> (3 g). 0.5 g of this material was stirred in thionyl chloride (8 mL) at 60 C for 3h before excess thionyl chloride was removed in vacuo. The residue was washed with ether and dried to afford 2,6-dichloro-4-iodo-benzoyl chloride (0.53g) that was used directly in the next step where it was dissolved in a mixture of DMF (20 mL) and DIPEA (0.57 mL). To this solution was added lid (277 mg). The mixture was stirred at room temperature for lh. The volatiles were removed in vacuo, and residue was purified by chromatography on silica gel (eluent: DCMMeOH 100:1 to 30:1) to afford <strong>[1258298-01-9]2,6-dichloro-4-iodo-benzoic acid</strong> N'-(2-methyl- pyrido[2,3-b]pyrazin-3-yl)-hydrazide (250 mg). This procedure was repeated to afford more material. 380 mg of the compound was dissolved in 1 ,4-dioxane (5 mL). Phosphoryl chloride (4 mL) was added, and the mixture was stirred at 90 C for 1.5h. The volatiles were removed in vacuo. The residue was partitioned between DCM and water. The organic layer was washed with sat. aq. NaHCOs, dried over NaSO i, filtered, and concentrated in vacuo. The residue was purified by preparative TLC (eluent: pentane:EtOAc 2:1) to afford example Id6 (45.5 mg). LC/MS (method WXE-AB10): RT(PDA) = 2.39 min; PDA/ELS purities 97.1% / 98.3%; mass observed 456.0.

References: [1]Patent: US2010/317643,2010,A1 .Location in patent: Page/Page column 108.
[2]Patent: WO2012/35039,2012,A1 .Location in patent: Page/Page column 103.
[3]Patent: WO2013/34761,2013,A1 .Location in patent: Page/Page column 24; 25.
[4]Journal of Medicinal Chemistry,2013,vol. 56,p. 4521 - 4536.

4
[ 155891-93-3 ]
[ 1258298-01-9 ]

References: [1]Patent: WO2011/113802,2011,A2 .
[2]Journal of Medicinal Chemistry,2013,vol. 56,p. 4521 - 4536.
[3]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 4370 - 4376.
[4]Patent: WO2013/34761,2013,A1 .

5
[ 5930-28-9 ]
[ 1258298-01-9 ]

6
[ 232275-49-9 ]
[ 1258298-01-9 ]

References: [1]Patent: WO2011/113802,2011,A2 .
[2]Journal of Medicinal Chemistry,2013,vol. 56,p. 4521 - 4536.
[3]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 4370 - 4376.

7
[ 409127-35-1 ]
[ 1258298-01-9 ]