5-BENZYL-1H-PYRAZOL-3-AMINE
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5-BENZYL-1H-PYRAZOL-3-AMINE
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CAS No:
150712-24-6
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Formula:
C10H11N3
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Chemical Name:
5-BENZYL-1H-PYRAZOL-3-AMINE
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Synonyms:
5-Benzyl-1H-pyrazol-3-amine;150712-24-6;1H-Pyrazol-3-amine, 5-(phenylmethyl)-;1185908-11-5;1H-Pyrazol-3-amine,5-(phenylmethyl)-;SCHEMBL956156;3-benzyl-1h-pyrazol-5-amine;5-benzyl-2H-pyrazol-3-ylamine;ZINC26895627;AKOS015947723
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CAS No:
Characteristics
54.7
1.8
1.214±0.06 g/cm3(Predicted)
405.3±30.0 °C(Predicted)
227.9±11.8 °C
1.655
0mmHg at 25°C
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
5-BENZYL-1H-PYRAZOL-3-AMINE Use and Manufacturing
A solution of 3-oxo-4-phenyl butyronitrile (Method 26; 0.58 g, 3.64 mmol) and hydrazine monohydrate (0.177 ml, 3.64 mmol) in EtOH(16ml) was heated to reflux for 3 hours. After cooling to25 C, the reaction was concentrated under reduced pressure, extracted with DCM (15 ml), and washed twice with brine. The organic layer was dried over anhydrousNa2S04 and concentrated to give an orange solid. The resulted solid was triturated with hexanes : ether (1: 1) solution and collected by filtration to afford the title compound as a yellow solid (0.38 g, 60percent). 1H NMR (400 MHz, CDC13) 5 3.9 (s, 2 H), 4.89 (br s, 1 H), 5.44 (s, 1 H), 7.19-7. 34(m, 5H). MS: Calcd. : 173; Found: [M+H]+ 174.A solution of 3-oxo-4-phenyl butyronitrile (Method 26; 0.58 g, 3.64 mmol) and hydrazine monohydrate (0.177 ml, 3.64 mmol) in EtOH(16ml) was heated to reflux for 3 hours. After cooling to25 C, the reaction was concentrated under reduced pressure, extracted with DCM (15 ml), and washed twice with brine. The organic layer was dried over anhydrousNa2S04 and concentrated to give an orange solid. The resulted solid was triturated with hexanes : ether (1: 1) solution and collected by filtration to afford the title compound as a yellow solid (0.38 g, 60percent). 1H NMR (400 MHz, CDC13) 5 3.9 (s, 2 H), 4.89 (br s, 1 H), 5.44 (s, 1 H), 7.19-7. 34(m, 5H). MS: Calcd. : 173; Found: [M+H]+ 174.
Computed Properties
Molecular Weight:173.21
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:173.095297364
Monoisotopic Mass:173.095297364
Topological Polar Surface Area:54.7
Heavy Atom Count:13
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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