2-(1H-indol-1-yl)ethan-1-amine; methanesulfonic acid

• ChemBase编号: 310336
• 分子式: C11H16N2O3S
• 平均质量: 256.32134
• 单一同位素质量: 256.08816338
• SMILES: S(=O)(=O)(O)C.n1(ccc2c1cccc2)CCN
• Canonical SMILES: CS(=O)(=O)O.NCCn1ccc2c1cccc2
• InChI: InChI=1S/C10H12N2.CH4O3S/c11-6-8-12-7-5-9-3-1-2-4-10(9)12;1-5(2,3)4/h1-5,7H,6,8,11H2;1H3,(H,2,3,4)
• InChIKey: VXDXIQILEPJEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)ethan-1-amine; methanesulfonic acid
• IUPAC传统名: 2-(indol-1-yl)ethanamine; methanesulfonic acid
• 别名: [2-(1H-indol-1-yl)ethyl]amine methanesulfonate

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.5049324
• LogD (pH = 7.4): -0.7180647
• Log P: 1.4987
• 摩尔折射率: 49.991 cm^3
• 极化性: 20.770752 Å^3
• 极化表面积: 30.95 Å^2