7321-93-9|4,6-Dichloropyridin-3-amine| Ambeed

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Quality Control of [ 7321-93-9 ] Purity: 97% SDS Specification

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Product Details of [ 7321-93-9 ]

CAS No. :	7321-93-9
Formula :	C₅H₄Cl₂N₂
M.W :	163.01
SMILES Code :	NC1=C(Cl)C=C(Cl)N=C1
MDL No. :	MFCD00234054
InChI Key :	FBGVTWONYOCYGA-UHFFFAOYSA-N
Pubchem ID :	595729

Safety of [ 7321-93-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302+H312+H332-H315-H319-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 7321-93-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	38.66
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	38.91 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.46
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	1.76
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.98
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.	1.02
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	1.99
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.64

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.45
Solubility	0.575 mg/ml ; 0.00353 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.	-2.19
Solubility	1.04 mg/ml ; 0.00639 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	-2.89
Solubility	0.211 mg/ml ; 0.00129 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	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	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	No
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.	-6.04 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	1.0
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	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<1.0
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)	1.8

Application In Synthesis of [ 7321-93-9 ]

* 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.

Upstream synthesis route of [ 7321-93-9 ]
Downstream synthetic route of [ 7321-93-9 ]

[ 7321-93-9 ] Synthesis Path-Upstream 1~1

1
[ 7321-93-9 ]
[ 405230-82-2 ]

References: [1] Recueil des Travaux Chimiques des Pays-Bas, 1950, vol. 69, p. 673,690.

[ 7321-93-9 ] Synthesis Path-Downstream 1~38

1
[ 166526-03-0 ]
[ 7321-93-9 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.

2
[ 7321-93-9 ]
[ 405230-82-2 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.

3
[ 7321-93-9 ]
[ 28443-69-8 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.

4
[ 73027-79-9 ]
[ 7321-93-9 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.
[2]Patent: WO2015/103355,2015,A1 .

5
[ 40296-46-6 ]
[ 7321-93-9 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.

6
[ 6975-44-6 ]
[ 7321-93-9 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1950,vol. 69,p. 673,690.

7
[ 7321-93-9 ]
[ 2258-42-6 ]
C₆H₃ClN₂S [ No CAS ]

References: [1]Patent: US6350747,2002,B1 .Location in patent: Page column 43.
[2]Patent: US2003/225090,2003,A1 .Location in patent: Page 21-22.

8
[ 7321-93-9 ]
[ 26074-52-2 ]
[ 873553-95-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In diethyl ether; at 0℃; for 2h;	10 g 4,6-dichloro-pyridin-3-yl-amine were dissolved in 200 mL ether and combined with a solution of 20 g (0.14 mol) potassium carbonate. At 0° C. 15 mL (0.11 mol) 2-bromobutyryl bromide were added dropwise within two hours, during which time a solid formed. The reaction mixture was diluted with 200 mL ethyl acetate, the organic phase was dried over Na2SO4 and evaporated down. The solid obtained was washed with ether. Yield: 14.5 g of a compound X3f (colourless solid)
150 g	With potassium carbonate; In diethyl ether; at 0℃;	In 0 °C, will 260ml2- bromine Ding added to the solution slowly acyl bromide 194g5-amino -2,4- two chloropyridine (CAS-No. 7321-93-9) and 388g potassium carbonate in 3.88l in ether in the suspension. The mixture is filtered, and the filter cake washing with ethyl ether. The filter cake is dissolved in methylene chloride, and the generated water and a solution of saturated sodium chloride solution. The organic phase is dried by sodium sulfate and concentrated in a vacuum. The residue with hexane, stirring, pumping the filtered again, and drying in a vacuum. Get 150g2-bromo-N-(4,6-dichloro-3-pyridyl) d amide.

References: [1]Patent: US2006/9457,2006,A1 .Location in patent: Page/Page column 10.
[2]Patent: CN105555786,2016,A .Location in patent: Paragraph 0258.

9
[ 7321-93-9 ]
[ 2253-73-8 ]
[ 924287-76-3 ]

Yield	Reaction Conditions	Operation in experiment
61%		EXAMPLE 10; 6-(4-(2-fluorophenyl)oxazol-5-yl)-N-isopropylthiazolo[4,5-c]pyridin-2-amine; 1. 6-chloro-N-isopropylthiazolo[4,5-c]pyridin-2-ainine[00184] To a solution of 4,6-dichloropyridin-3-amme (0.50 g, 3.07 mmol, 1.0 eq.) and isopropyl isothiocyanate (0.33 mL, 3.10 mmol, 1.0 eq.) in DMF under nitrogen at 00C was added NaH (60percent in mineral oil, 0.194 g, 4.85 mmol, 1.6 eq.). After 10 min., the cold bath was removed, and the reaction mixture was stirred to room temperature for 10 min. It was then heated at 65°C for 1 hr and cooled to room temperature. At 0°C, aqueous HCl (1 N), water and EtOAc were added, and the reaction mixture was stirred. The layers were separated, and the organic layer was washed with saturated aqueous NaHCO3 and brine, dried over Na2SO4, filtered and concentrated in vacuo. Silica gel chromatography using CH2Cl2MeOH (100:1) as eluent afforded 6-chloro- N-isopropylthiazolo[4,5-c]pyridin-2-amine as a white solid (0.43 g, 61percent yield).

References: [1]Patent: WO2007/16392,2007,A2 .Location in patent: Page/Page column 39; 61.

10
[ 7321-93-9 ]
[ 4487-56-3 ]

Yield	Reaction Conditions	Operation in experiment
77%	With sulfuric acid; dihydrogen peroxide; In water; at 0 - 25℃; for 18h;	Fuming H2SO4 (13 mL) was added dropwise to the stirred vessel. In a separate flask, concentrated H2SO4 was added to <strong>[7321-93-9]4,6-dichloro-pyridin-3-ylamine</strong> (4.54 g, 27.9 mmol) and stirred until complete dissolution occurred. The amine solution was then added to the H2O2/fuming H2SO4 solution, dropwise. The reaction was allowed to warm to 25° C. over 18 h. The yellow solution was poured over ice and neutralized by the slow addition of solid NaHCO3. The resultant aqueous solution was extracted three times with EtOAc and the combined organic layers were dried (Na2SO4), decanted and concentrated to afford 2,4-dichloro-5-nitro-pyridine as a yellow solid (4.13 g, 77percent).

References: [1]Patent: US2006/217417,2006,A1 .Location in patent: Page/Page column 13.

11
[ 70593-57-6 ]
[ 7321-93-9 ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium hydroxide; water; bromine; In 1,4-dioxane; at 0 - 25℃; for 18h;	NaOH (6.60 g, 165 mmol) was dissolved in H2O (31 mL) and cooled in an ice bath. Bromine (2.08 mL, 40.6 mmol) was added dropwise and the yellow solution was stirred for 15 min. 4,6-Dichloro-nicotinamide (7.27 g, 38.1 mmol) in 1,4-dioxane (21 mL) was added dropwise to the bromine solution over 30 min. The reaction was allowed to warm slowly to 25° C. over 18 h. The volatiles were removed in vacuo and the resultant solution was diluted with brine and poured into EtOAc. The aqueous phase was separated and extracted twice with EtOAc. The organic layers were combined, dried (Na2SO4), decanted and concentrated to afford an orange oil. The resultant oil was purified on a 100 g SiO2 flash chromatography cartridge with 25 percent EtOAc-hexanes to afford 4,6-dichloro-pyridin-3-ylamine as a tan solid (4.54 g, 73percent). 30percent Aqueous H2O2 solution (29 mL) was cooled in an ice bath.

References: [1]Patent: US2006/217417,2006,A1 .Location in patent: Page/Page column 13.

12
C₆H₄Cl₂N₂O₂ [ No CAS ]
[ 7321-93-9 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of 172A (192 mg, 1.0 mmol) in 1.0 mL of dry DMF cooled at 0°C was added triethylamine (0.14 mL, 1.0 mmol), followed by diphenylphosphoryl azide (0.216 mL, 1.0 mL). The mixture was stirred at ambient temperature for 1.0 hr and poured into a mixture of ice-water-EtOAc. The reaction mixture was extracted with EtOAc (x2) and combined extracts washed with water, sat'd NaHCO3, sat'd NaCl and dried over Na2SO4. Concentration in vacuo gave 217 mg of light tan solid. Above solid was dissolved in 2.5 mL of dry toluene and heated to reflux. A solution of tert-butyl alcohol in 1.0 mL of dry toluene was added and the mixture was heated at 90-95°C for 4.0 hrs. Concentration in vacuo followed by flash chromatography (hexane-EtOAc: 95:5) on silica gel gave 168 mg of colorless oil. Above material was treated with trifluoroacetic acid (1.5 mL) and CH2Cl2 (0.5 mL). Concentrated in vacuo and residue was extracted with CH2Cl2 (x2) and combined extracts washed with water, sat'd NaHCO3, sat'd NaCl and dried over Na2SO4. Concentration in vacuo gave 104 mg of 172B as a white solid.

References: [1]Patent: EP1066286,2009,B1 .Location in patent: Page/Page column 61.

13
[ 7321-93-9 ]
[ 140-89-6 ]
[ 1322752-29-3 ]

Yield	Reaction Conditions	Operation in experiment
86.6%	With pyridine; In N,N-dimethyl-formamide; at 150℃; for 8h;	Step-1: Synthesis of 6-chloro thiazolo[4,5-c]pyridine-2(3H)-thione Using the same reaction conditions as described in step 1 of example 1, 4,6- dichloropyridin-3-amine (1.3 g, 7 mmol) was cyclised using potassium ethyl xanthate (2.55 g, 15 mmol) in DMF (25mL) at 150C for 8h to afford the title compound (1.3 g, 86.6 %) as a light brown solid. 1HNMR (400 MHz, DMSO-d6): delta 14.2-14.0 (b, 1H), 8.274 (s, 1H), 7.931 (s, 1H); LCMS: 100%, m/z = 201.3 (M+l)+.
86.6%	In N,N-dimethyl-formamide; at 150℃; for 8h;	Using the same reaction conditions as described in step 1 of example 1, <strong>[7321-93-9]4,6-dichloropyridin-3-amine</strong> (1.3 g, 7 mmol) was cyclised using potassium ethyl xanthate (2.55 g, 15 mmol) in DMF (25 mL) at 150 C. for 8 h to afford the title compound (1.3 g, 86.6%) as a light brown solid. 1HNMR (400 MHz, DMSO-d6): delta 14.2-14.0 (b, 1H), 8.274 (s, 1H), 7.931 (s, 1H); LCMS: 100%, m/z=201.3 (M+1)+. A solution of 2-aminopyridin-3-ol (5.0 g, 45.45 mmol) and potassium ethyl xanthate (8.0 g, 49.99 mmol) in pyridine (50 mL) was heated at 1100 C. overnight. The reaction mixture was cooled to 00 C., added ice water and acidified with Conc. HC1. The solid was filtered and dried under vacuum to afford the title compound (6.0 g, 86.95%). 10206] ?HNMR (DMSO-d5, 300 MHz): oe 8.24-8.22 (d, 1H), 7.90-7.87 (d, 1H), 7.30-7.26 (m, 1H). LCMS: mlz:153.0 (M+1).
72%	In N,N-dimethyl-formamide; at 130℃;Inert atmosphere;	A mixture of <strong>[7321-93-9]4,6-dichloropyridin-3-amine</strong> (8.0 g, 49.08 mmol) and potassium O-ethyl carbonodithioate (15.7 g, 98.16 mmol) in DMF (30 mL) was stirred overnight at 130 °C under a nitrogen atmosphere. The mixture was cooled to rt and 1M HCl (200 mL) was added dropwise. The mixture was stirred for 10 min at rt. The solids were filtered, and the filter cake was washed with water and dried under vacuum to give 6-chlorothiazolo[4,5-c]pyridine- 2(3H)-thione (7.2 g, 72percent) as a yellow solid.

References: [1]Patent: WO2015/104688,2015,A1 .Location in patent: Page/Page column 49.
[2]Patent: US2016/340366,2016,A1 .Location in patent: Paragraph 0205; 0206; 0283; 0284; 0285.
[3]Patent: WO2018/218044,2018,A2 .Location in patent: Page/Page column 60.
[4]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 6176 - 6180.

14
[ 7321-93-9 ]
[ 1147550-11-5 ]
[ 98-88-4 ]
[ 1244058-72-7 ]

Yield	Reaction Conditions	Operation in experiment
90.4%		Intermediate 9: 6-Chloro[1 ,3]thiazolo[4,5-c]pyridin-2 -amine Step 1) Formation of N-(6-Chloro[1 ,3]thiazolo[4,5-c]pyridin-2-yl)benzamide Benzoyl chloride (8.96 g, 63.7 mmol ) was added dropwise over 10 minutes to a solution of ammonium thiocyanate (4.85 g, 63.7 mmol) in acetone (75 ml.) heated at 600C. After 30 min, a solution of <strong>[7321-93-9]4,6-dichloropyridin-3-ylamine</strong> (10 g, 61.3 mmol) in acetone (75 ml.) was added over 10 minutes and the reaction mixture was stirred at 600C. After one hour, it was poured to cold water (500 ml.) and the resulting precipitated solid was filtered, washed with water (150 ml.) and dried under reduced pressure to give the title compound as white solid (16 g, 90.4 percent). HPLC (Atlantis-1 ), Rt: 5.44 min (purity: 97.2percent). LC/MS (Atlantis), M+(ESI): 291.8. 1H-NMR (DMSO-d6,400 MHz) delta 13.22 (1 H, brs), 8.86(1 H, s), 8.26 (1 H, s), 8.14-8.12 (2H, m), 7.68-7.66 (1 H, m), 7.60-7.56 (2H, m).

References: [1]Patent: WO2010/100144,2010,A1 .Location in patent: Page/Page column 107-108.

15
[ 7321-93-9 ]
[ 1417618-37-1 ]

References: [1]Patent: US2013/23558,2013,A1 .

16
[ 7321-93-9 ]
[ 1417618-38-2 ]

References: [1]Patent: US2013/23558,2013,A1 .

17
[ 7321-93-9 ]
[ 1417618-39-3 ]

References: [1]Patent: US2013/23558,2013,A1 .

18
[ 7321-93-9 ]
[ 1417618-40-6 ]

References: [1]Patent: US2013/23558,2013,A1 .

19
[ 7321-93-9 ]
[ 1417618-35-9 ]

References: [1]Patent: US2013/23558,2013,A1 .

20
[ 7321-93-9 ]
[ 21668-34-8 ]
[ 1417618-36-0 ]

Yield	Reaction Conditions	Operation in experiment
100%	With pyridine; In dichloromethane; at 0℃; for 2h;	(a) N-(4,6-Dichloropyridin-3-yl)-4-methoxy-3,5-dimethylbenzamide With ice cooling, 1.20 g of 4-methoxy-3,5-dimethylbenzoyl chloride, dissolved in 1 ml of dry dichloromethane were initially added dropwise to a solution of 0.82 g of <strong>[7321-93-9]4,6-dichloropyridin-3-ylamine</strong> in 8 ml of dry dichloromethane. A solution of 0.4 ml of absolute pyridine in 1 ml of dry dichloromethane was then added, and the reaction was stirred at 0° C. for 2 h, the product partially precipitating slowly. Approx. 10 ml of 10percent strength aqueous sodium bisulfate solution were then added, and the mixture was stirred for five minutes. The aqueous phase was then decanted off and the solid-containing organic phase was concentrated under reduced pressure and freeze-dried. This gave 1.63 g (100percent) of the product, which was used for the next step without any further purification. LC/MS (Method LC1): Rt=0.92 min; m/z=325.05 [M+H]+

References: [1]Patent: US2013/23558,2013,A1 .Location in patent: Paragraph 0106-0108.

21
[ 7321-93-9 ]
[ 1284199-22-9 ]
[ 1431533-08-2 ]

Yield	Reaction Conditions	Operation in experiment
1.50 g	With pyridine; In tetrahydrofuran; at 20℃; for 0.166667h;	A) 4-(cyclopropylmethoxy)-N-(4,6-dichloropyridin-3-yl)benzamide To a solution of <strong>[7321-93-9]4,6-dichloropyridin-3-amine</strong> (2.00 g) in pyridine (30 mL) was added a solution of 4-(cyclopropylmethoxy)benzoyl chloride (3.88 g) in THF (5 mL), and the mixture was stirred at room temperature for 10 min. The reaction mixture was subjected to silica gel column chromatography (NH, ethyl acetate), and the solvent was evaporated, and the obtained solid was washed with diethyl ether/hexane to give the title compound (1.50 g). MS (ESI+): [M+H]+ 337.1.

References: [1]Patent: US2014/243310,2014,A1 .Location in patent: Paragraph 1096; 1097.

22
[ 7321-93-9 ]
C₁₉H₁₆F₃N₃O₅S [ No CAS ]