3-Amino-4-(methylamino)benzonitrile
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3-Amino-4-(methylamino)benzonitrile
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CAS No:
64910-46-9
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Formula:
C8H9N3
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Chemical Name:
3-Amino-4-(methylamino)benzonitrile
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Synonyms:
Benzonitrile,3-amino-4-(methylamino)-;3-Amino-4-(methylamino)benzonitrile;4-Methylamino-3-aminobenzonitrile
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CAS No:
Characteristics
61.8
0.9
1.155g/cm3
140-141 °C
346.7°C at 760 mmHg
163.529ºC
1.593
StoreunderNitrogen
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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InquiryCAS No.: 64910-46-9Grade: Pharmaceutical GradeContent: 99%
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3-Amino-4-(methylamino)benzonitrile
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