2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase编号: 308239
• 分子式: C9H11N5
• 平均质量: 189.21714
• 单一同位素质量: 189.10144538
• SMILES: n1(nnnc1)c1cc(c(c(c1)C)C)N
• Canonical SMILES: Cc1cc(cc(c1C)N)n1cnnn1
• InChI: InChI=1S/C9H11N5/c1-6-3-8(4-9(10)7(6)2)14-5-11-12-13-14/h3-5H,10H2,1-2H3
• InChIKey: SQWVCPXNTJGIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC传统名: 2,3-dimethyl-5-(1,2,3,4-tetrazol-1-yl)aniline
• 别名: 2,3-dimethyl-5-(1H-tetrazol-1-yl)aniline

登记号

• CAS号: 954328-84-8
• MDL号: MFCD10686592

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1903871
• LogD (pH = 7.4): 1.208353
• Log P: 1.2085869
• 摩尔折射率: 57.7757 cm^3
• 极化性: 20.323683 Å^3
• 极化表面积: 69.62 Å^2