[ CAS No. 159847-71-9 ] 3-Amino-4-cyanobenzoic acid

Cat. No.: A114311

2D 3D

Structure of 159847-71-9 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

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Quality Control of [ 159847-71-9 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 159847-71-9 ]

Product Details of [ 159847-71-9 ]

CAS No. :	159847-71-9	MDL No. :	MFCD20640420
Formula :	C₈H₆N₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEDDRDQNFWIJHM-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	10261390
Synonyms :

Calculated chemistry of [ 159847-71-9 ] Expand+

Safety of [ 159847-71-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 159847-71-9 ]

* 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 [ 159847-71-9 ]

[ 159847-71-9 ] Synthesis Path-Downstream 1~1

1
[ 2840-29-1 ]
[ 557-21-1 ]
[ 159847-71-9 ]

Yield	Reaction Conditions	Operation in experiment
67%	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 20 - 100℃; for 15h;	To a solution of <strong>[2840-29-1]3-amino-4-bromo-benzoic acid</strong> (6.0 g, 276 mmol) in dimethyl formamide (30 ml), was added sequentially at ambient temperature zinc cyanide (11.66 g, 99.4 mmol) and tetrakis(triphenylphosphine)palladium (9.57 g, 8.28 mmol). The mixture was heated to 100C for 14 hours. The reaction mixture was allowed to cool to <n="29"/>ambient temperature before the sequential addition of more zinc cyanide (0.65 g, 5.54 mmol) and tetrakis(triphenylphosphine)palladium (1.9 g, 1.64 mmol) at ambient temperature. The mixture was heated to 1000C for 1 more hour. The reaction mixture was allowed to cool to ambient temperature and was quenched by addition of a mixture of toluene and aqueous ammonia (IM). The phases were separated and the aqueous layer was extracted with toluene. The combined organic phases were dried over sodium sulfate and concentrated. The residue was purified by column chromatography on silica gel (eluent: ethyl acetate / cyclohexane 1:2 to 1 :0) to give 3-amino-4-cyano-benzoic acid (2.94 g, 67% yield).

Reference： [1]Patent: WO2009/30457,2009,A1 .Location in patent: Page/Page column 26-27

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Technical Information

• Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Ritter Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Thorpe-Ziegler Reaction • Ugi Reaction • Vilsmeier-Haack Reaction

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Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.52
TPSA :	87.11 Å²

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.5

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

Log S (ESOL) :	-1.83
Solubility :	2.4 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.511 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.27 mg/ml ; 0.0325 mol/l
Class :	Soluble

[ CAS No. 159847-71-9 ] 3-Amino-4-cyanobenzoic acid

Quality Control of [ 159847-71-9 ]

Related Doc. of [ 159847-71-9 ]

Product Details of [ 159847-71-9 ]

Calculated chemistry of [ 159847-71-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 159847-71-9 ]

Application In Synthesis of [ 159847-71-9 ]

[ 159847-71-9 ] Synthesis Path-Downstream 1~1

Technical Information