[ CAS No. 1039815-76-3 ] {[proInfo.proName]}

Name: 1039815-76-3|2-Amino-6-chloro-3-fluorobenzoic acid|95%
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SKU: A112746
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Quality Control of [ 1039815-76-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1039815-76-3 ]

SDS Specification

Alternatived Products of [ 1039815-76-3 ]

Product Details of [ 1039815-76-3 ]

CAS No. :	1039815-76-3	MDL No. :	MFCD11183542
Formula :	C₇H₅ClFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYADKQWQWFMCNJ-UHFFFAOYSA-N
M.W :	189.57	Pubchem ID :	28881283
Synonyms :

Calculated chemistry of [ 1039815-76-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.37
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.346 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.34 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.379 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Safety of [ 1039815-76-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1039815-76-3 ]

* 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 [ 1039815-76-3 ]

[ 1039815-76-3 ] Synthesis Path-Downstream 1~25

1
[ 15761-38-3 ]
[ 1588441-32-0 ]
[ 1039815-76-3 ]
[ 1841522-98-2 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: L-N-Boc-Ala; 2-amino-6-chloro-3-fluorobenzoic acid With pyridine at 45℃; Stage #2: With diphenyl hydrogen phosphite at 45℃; for 1h; Stage #3: pyrazine-2,5-diamine dihydrochloride at 55℃;	1.A A. Preparation of a compound of formula (1) in which n is 2, R¹ is chloro and fluoro, m is 0, R⁵ is H, and R³ is methyl A mixture of 2-amino-6-chloro-3-fluorobenzoic acid (1.43 g, 7.6 mmol) and Boc-L- alanine (1.7 g, 9.1 mmol) in pyridine (4.9 mL, 60.5 mmol) was warmed to 45°C until homogeneous then allowed to cool to room temperature, at which time diphenyl phosphite (S.OmL, 26 mmol) was added. The mixture was stirred for one hour at 45 °C, then treated with pyrazme-2,5-diamine bis HC1 (lg, 9.1 mmol) in a single portion. The mixture was stirred overnight at 55°C. After cooling to room temperature, the mixture was diluted with toluene (20 mL) and washed three times with 10 % aqueous hydrochloric acid solution, and concentrated to dryness under reduced pressure. The residue was chromatographed, using a 25 g SiliaSep flash column, eluting with hexanes to 65 % ethyl acetate. The combined fractions were concentrated under reduced pressure to give (S)-tert-butyl (l-(3-(5-arninopyrazin-2-yl)-5-chloro-8-fluoro-4- oxo-3,4-dmydroqumazolm2

Reference： [1]Current Patent Assignee: GILEAD SCIENCES INC - WO2015/191754, 2015, A2 Location in patent: Paragraph 00162

2
[ 1039815-76-3 ]
[ 1841523-06-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: pyridine / 45 °C 1.2: 1 h / 45 °C 1.3: 55 °C 2.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C

Reference： [1]Current Patent Assignee: GILEAD SCIENCES INC - WO2015/191754, 2015, A2

3
[ 1039815-76-3 ]
[ 1841522-77-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: pyridine / 45 °C 1.2: 1 h / 45 °C 1.3: 55 °C 2.1: trifluoroacetic acid / dichloromethane / 2 h / 20 °C 3.1: N-ethyl-N,N-diisopropylamine / isopropyl alcohol / 4 h / 120 °C / Microwave irradiation

Reference： [1]Current Patent Assignee: GILEAD SCIENCES INC - WO2015/191754, 2015, A2

4
[ 34306-42-8 ]
[ 1039815-76-3 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; diphenyl phosphite at 50℃; for 2h;

Reference： [1]Patel, Leena; Chandrasekhar, Jayaraman; Evarts, Jerry; Forseth, Kristen; Haran, Aaron C.; Ip, Carmen; Kashishian, Adam; Kim, Musong; Koditek, David; Koppenol, Sandy; Lad, Latesh; Lepist, Eve-Irene; McGrath, Mary E.; Perreault, Stephane; Puri, Kamal D.; Villaseñor, Armando G.; Somoza, John R.; Steiner, Bart H.; Therrien, Joseph; Treiberg, Jennifer; Phillips, Gary [Journal of Medicinal Chemistry, 2016, vol. 59, # 19, p. 9228 - 9242]

5
2-amino-6-chloro-3-fluorobenzoic acid [ No CAS ]
[ 155976-13-9 ]
C₁₇H₁₈ClFN₂O₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 9228 - 9242

6
[ 15761-38-3 ]
[ 1039815-76-3 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; diphenyl phosphite at 50℃; for 2h;

7
[ 1039815-76-3 ]
[ 1640249-70-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C

8
[ 1039815-76-3 ]
[ 1640251-22-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C

9
[ 1039815-76-3 ]
[ 1640247-81-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C 4: potassium fluoride; N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 90 °C

10
[ 1039815-76-3 ]
[ 1640249-64-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C

11
[ 1039815-76-3 ]
[ 1640251-16-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C

12
[ 1039815-76-3 ]
[ 1640247-95-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C 4: potassium fluoride; N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 90 °C

13
[ 1039815-76-3 ]
[ 1640249-78-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C

14
[ 1039815-76-3 ]
[ 1640251-30-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C

15
[ 1039815-76-3 ]
[ 1640247-85-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C 4: potassium fluoride; N-ethyl-N,N-diisopropylamine / dimethyl sulfoxide / 90 °C

16
[ 1039815-76-3 ]
[ 1640249-68-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C

17
[ 1039815-76-3 ]
[ 1640251-20-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: diphenyl phosphite; pyridine / 2 h / 50 °C 2: pyridine / 50 °C 3: trifluoroacetic acid / dichloromethane / 20 °C

18
[ 1039815-76-3 ]
[ 1640247-87-5 ]