1H-1,2,3,4-tetrazol-5-ylmethanamine hydrobromide

• ChemBase编号: 310232
• 分子式: C2H6BrN5
• 平均质量: 180.00654
• 单一同位素质量: 178.98065722
• SMILES: n1nc([nH]n1)CN.Br
• Canonical SMILES: NCc1nnn[nH]1.Br
• InChI: InChI=1S/C2H5N5.BrH/c3-1-2-4-6-7-5-2;/h1,3H2,(H,4,5,6,7);1H
• InChIKey: XGMYJTPTRRDWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,3,4-tetrazol-5-ylmethanamine hydrobromide
• IUPAC传统名: 1H-1,2,3,4-tetrazol-5-ylmethanamine hydrobromide
• 别名: (1H-tetrazol-5-ylmethyl)amine hydrobromide

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1182544
• LogD (pH = 7.4): -3.1190033
• Log P: -3.1171944
• 摩尔折射率: 26.119 cm^3
• 极化性: 8.847747 Å^3
• 极化表面积: 80.48 Å^2