5-methoxy-3-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 36007
• 分子式: C11H11NO3
• 平均质量: 205.20994
• 单一同位素质量: 205.07389322
• SMILES: c1(ccc2[nH]c(c(c2c1)C)C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-6-8-5-7(15-2)3-4-9(8)12-10(6)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: CPXMQDRGVOOXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methoxy-3-methyl-1H-indole-2-carboxylic acid
• 别名: 5-Methoxy-3-methyl-1H-indole-2-carboxylic acid; 5-Methoxy-3-methyl-1H-indole-2-carboxylic Acid; 5-Methoxy-3-methylindole-2-carboxylic Acid

登记号

• CAS号: 16381-50-3
• MDL号: MFCD03848040
• PubChem SID: 160999314
• PubChem CID: 848534

理论计算性质

• Acid pKa: 3.4512813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03311771
• LogD (pH = 7.4): -1.3840294
• Log P: 2.005342
• 摩尔折射率: 55.7826 cm^3
• 极化性: 22.142948 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - M264420

An indole derivative with antispasmodic activity. It is used in the preparation of oxazinones as potential bactericides and monoamine oxidase inhibitors.

参考文献

• Hiremath, S.P. et al.: Ind. J. Chem., 31B, 583 (1992)
• Chou, C. et al.: Yao. Xue., 13, 438 (1992)