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

• ChemBase编号: 310291
• 分子式: C8H12ClN5O
• 平均质量: 229.66678
• 单一同位素质量: 229.07303771
• SMILES: n1(c(nnn1)CN)c1ccccc1.Cl.O
• Canonical SMILES: NCc1nnnn1c1ccccc1.O.Cl
• InChI: InChI=1S/C8H9N5.ClH.H2O/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7;;/h1-5H,6,9H2;1H;1H2
• InChIKey: VFZNJVLWUPPQGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9367485
• LogD (pH = 7.4): -0.26843384
• Log P: 0.20960504
• 摩尔折射率: 50.7933 cm^3
• 极化性: 19.0218 Å^3
• 极化表面积: 69.62 Å^2