(1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase编号: 143744
• 分子式: C10H12ClN3
• 平均质量: 209.67538
• 单一同位素质量: 209.07197508
• SMILES: c1ccc(cc1)n1cc(cn1)CN.Cl
• Canonical SMILES: NCc1cnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C10H11N3.ClH/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10;/h1-5,7-8H,6,11H2;1H
• InChIKey: VUXNCPAUTHHANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-phenyl-1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC传统名: (1-phenylpyrazol-4-yl)methanamine hydrochloride
• 别名: 1-(1-Phenyl-1H-pyrazol-4-yl)methanamine hydrochloride

登记号

• MDL号: MFCD13186274
• PubChem SID: 162237961
• PubChem CID: 53398908

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7322615
• LogD (pH = 7.4): -0.45388925
• Log P: 1.1848328
• 摩尔折射率: 52.8931 cm^3
• 极化性: 20.80675 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H12ClN3

详细说明

Sigma Aldrich - CBR00936

Other Notes
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