[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine hydrate hydrochloride

• ChemBase编号: 310272
• 分子式: C8H12ClN5O
• 平均质量: 229.66678
• 单一同位素质量: 229.07303771
• SMILES: n1n[nH]c(n1)c1cc(CN)ccc1.Cl.O
• Canonical SMILES: NCc1cccc(c1)c1nnn[nH]1.O.Cl
• InChI: InChI=1S/C8H9N5.ClH.H2O/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8;;/h1-4H,5,9H2,(H,10,11,12,13);1H;1H2
• InChIKey: GNZDGHXJCXQGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine hydrate hydrochloride
• IUPAC传统名: [3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methanamine hydrate hydrochloride
• 别名: [3-(1H-tetrazol-5-yl)benzyl]amine hydrochloride hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.188159
• LogD (pH = 7.4): -1.1661165
• Log P: -1.166171
• 摩尔折射率: 61.8936 cm^3
• 极化性: 19.024149 Å^3
• 极化表面积: 80.48 Å^2