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N-(4-Cyanophenyl)glycine

N-(4-Cyanophenyl)glycine structure

CAS No:
42288-26-6
Formula:
C9H8N2O2
Chemical Name:
N-(4-Cyanophenyl)glycine
Synonyms:
Glycine,N-(4-cyanophenyl)-;Glycine,N-(p-cyanophenyl)-;N-(4-Cyanophenyl)glycine;N-(p-Cyanophenyl)glycine;2-(4-Cyanophenylamino)acetic acid;[(4-Cyanophenyl)amino]acetic acid;4-(((Carboxy)methyl)amino)benzonitrile;2-(4-Cyanoanilino)acetic acid
Categories:
Pharmaceutical Intermediates > Blood Products

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Description

Off-white Solid

N-(4-Cyanophenyl)glycine Basic Attributes

Molecular Weight：

176.17

Exact Mass：

176.17

EC Number：

459-560-3

DSSTox ID：

DTXSID80355883

HScode：

2926909090

Characteristics

PSA：

73.1

XLogP3：

0.3

Appearance：

Off-white solid

Density：

1.3±0.1 g/cm3

Boiling Point：

447.2ºC at 760 mmHg

Flash Point：

224.3±24.6 °C

Refractive Index：

1.594

Safety Information

GHS Classification：

|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

N-(4-Cyanophenyl)glycine Use and Manufacturing

Methods of Manufacturing

3.2.3 Preparation of [(4-cyanophenyl)amino]acetic acid (V) CIn the 4-cyanato aniline (6.0g, 0 . 05mol) and 1-chloro acetic acid (10g, 0.11mol) adding water in 150 ml, heating to reflux until a large amount of yellow solid is separated out so far, the filter at room temperature, with water, anhydrous ethanol, anhydrous ethyl ether eluviation, that is, to get the yellow solid 4-cyanato anilino-acetic acid (6.4g, yield 73percent). Mass spectrometric (ESI-MS): 177.3(M+H) a) e)e) 2-(4-Cyanophenylamino)acetic acid (compound III) 77.4 g (0.66 mol) of 4-aminobenzonitrile and 150 g (1.31 mol) of sodium chloroacetate were suspended in 1.1 L of water, and the resulting mixture was stirred at reflux temperature for 6.5 hours. After cooling to 0°C, the resulting suspension was stirred at this temperature overnight. The solid was filtered and washed with 200 mL of water. The resulting solid was suspended in 200 mL of ethyl acetate and stirred at room temperature for 1 hour. The solid was filtered, washed with 400 mL of ethyl acetate and dri e d at 60 ° C under v acuum for 5 hours to yield 84.5 g of 2-(4- cyanophenylamino)acetic acid as an off-white solid. Yield: 73.2 percent. Purity (HPLC, method 3): 98.4 percent.Sodium bicarbonate (21.35 g) was added to a mixture of 4-aminobenzonitrile compound of formula-12 (100 g) and water (1000 ml) followed by sodium 2-chloroacetate (197.42 g). Potassium iodide (5 g) followed by tertiary butyl ammonium bromide (2.5 g) were added to the reaction mixture. The reaction mixture was heated to the 90-95° C. and stirred for 24 hours at the same temperature. After completion of the reaction, the reaction mixture was cooled to 20-25° C. and pHSodium mono chloroacetate (197.42 g), followed by potassium iodide (5 g) and tetrabutyl ammonium bromide (2.5 g) were added to a mixture of 4-aminobenzonitrile (100 g), water (1000 ml) and sodium bicarbonate (42.71 g).

Uses

Dabigatran etexilate intermediate

Computed Properties

Molecular Weight:176.17
XLogP3:0.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:176.058577502
Monoisotopic Mass:176.058577502
Topological Polar Surface Area:73.1
Heavy Atom Count:13
Complexity:223
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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