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3-Amino-4-(methylamino)benzonitrile

3-Amino-4-(methylamino)benzonitrile structure

CAS No:
64910-46-9
Formula:
C8H9N3
Chemical Name:
3-Amino-4-(methylamino)benzonitrile
Synonyms:
Benzonitrile,3-amino-4-(methylamino)-;3-Amino-4-(methylamino)benzonitrile;4-Methylamino-3-aminobenzonitrile
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3-Amino-4-(methylamino)benzonitrile Basic Attributes

Molecular Weight：

147.18

Exact Mass：

147.18

DSSTox ID：

DTXSID60381524

HScode：

2926909090

Characteristics

PSA：

61.8

XLogP3：

0.9

Density：

1.155g/cm3

Melting Point：

140-141 °C

Boiling Point：

346.7°C at 760 mmHg

Flash Point：

163.529ºC

Refractive Index：

1.593

Storage Conditions：

StoreunderNitrogen

Safety Information

Transport codes：

3439

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39

Marks：

Xn:Harmful;

3-Amino-4-(methylamino)benzonitrile Use and Manufacturing

General procedure: To a mixture of compound 18 (169 mg, 0.5 mmol) and LiOH (11.5 mg, 1.5 mmol) in THF (3 mL) was added MeOH (0.3 mL) and 0 (1 mL), stirred at room temperature for 8 h [24]. Then HC1 (1 M) was added to the reaction mixture to pH = 4, and extracted with EtOAc (3 x 15 mL), wash with H20 (3 x 20 mL). The organic extracts were dried over Na2S04 and concentrated under reduced pressure. Purified by flash chromatography on silica gel, using ethyl acetate/hexane (4: 1) as eluent, give 4-(l-(2-(methylamino)-5-nitrophenyl)-lH-imidazol- 4-yl)benzoic acid as white powder (137 mg, 81 %): 1H NMR (400 MHz, DMSO) delta 12.78 (s, 1H), 8.24 (dd, J= 9.3, 2.7 Hz, 1H), 8.05 (dd, J= 10.4, 2.0 Hz, 2H), 7.97 (t, J= 1.1 Hz, 5H), 6.87 (d, J= 9.4 Hz, 1H), 6.73 (d, J= 4.8 Hz, 1H), 2.82 (s, 3H); 13C NMR (101 MHz, DMSO) delta 167.75, 150.72, 140.98, 139.38, 138.77, 135.51, 130.21, 127.14, 124.72, 124.19, 121.57, 119.34, 110.45, 99.98, 30.27; HRMS (ESI): calcd for: Ci7Hi4N404 [M+H]+ = 339.1087, obsd [M+H]+ = 339.1089.

Computed Properties

Molecular Weight:147.18
XLogP3:0.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:147.079647300
Monoisotopic Mass:147.079647300
Topological Polar Surface Area:61.8
Heavy Atom Count:11
Complexity:169
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 64910-46-9

Grade: Pharmaceutical Grade

Content: 99%

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Guide of 3-Amino-4-(methylamino)benzonitrile

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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3-Amino-4-(methylamino)benzonitrile

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