3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate hydrochloride

• ChemBase编号: 108740
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: Cl.C[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12;/h4-7,9,13,15H,8H2,1-3H3;1H
• InChIKey: NZXZRRFENSICAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate hydrochloride
• IUPAC传统名: 3-(1H-indol-3-yl)-2-(trimethylaminio)propanoate hydrochloride
• 别名: HYPAPHORINE HYDROCHLORIDE

登记号

• PubChem SID: 162106236
• PubChem CID: 44135850

理论计算性质

• Acid pKa: 2.604076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4002568
• LogD (pH = 7.4): -1.3998046
• Log P: -2.1703312
• 摩尔折射率: 93.0228 cm^3
• 极化性: 28.449581 Å^3
• 极化表面积: 55.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208559

MP Biomedicals Rare Chemical collection