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

• ChemBase编号: 308110
• 分子式: C8H9N5
• 平均质量: 175.19056
• 单一同位素质量: 175.08579531
• SMILES: n1n[nH]c(n1)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1N)c1nnn[nH]1
• InChI: InChI=1S/C8H9N5/c1-5-2-3-6(4-7(5)9)8-10-12-13-11-8/h2-4H,9H2,1H3,(H,10,11,12,13)
• InChIKey: IHCJPKKACAOHTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 954848-82-9
• MDL号: MFCD18914471

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13798013
• LogD (pH = 7.4): -0.65950453
• Log P: 0.71635133
• 摩尔折射率: 63.1618 cm^3
• 极化性: 18.565874 Å^3
• 极化表面积: 80.48 Å^2