2-(2-methyl-1H-indol-3-yl)acetic acid

• ChemBase编号: 24834
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
• InChIKey: QJNNHJVSQUUHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)acetic acid
• IUPAC传统名: (2-methyl-1H-indol-3-yl)acetic acid
• 别名: 2-甲基吲哚-3-乙酸; 2-Methylindole-3-acetic acid; 2-Methylindole-3-acetic acid; (2-Methyl-1H-indol-3-yl)acetic acid; 2-(2-methyl-1H-indol-3-yl)acetic acid; 2-Methyl-3-indoleacetic acid; (2-Methyl-1H-indol-3-yl)-acetic acid

登记号

• CAS号: 1912-43-2
• EC号: 000-000-0
• MDL号: MFCD00075006
• Beilstein号: 152701
• PubChem SID: 160988141; 24860120
• PubChem CID: 589107

理论计算性质

• Acid pKa: 4.735121
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0763167
• LogD (pH = 7.4): -0.7008972
• Log P: 1.9093174
• 摩尔折射率: 53.6018 cm^3
• 极化性: 21.486156 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198-204°C dec.; 205 - 207°C; 205 °C (dec.)(lit.)
• 疏水性(logP): 1.853

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C11H11NO2

详细说明

Sigma Aldrich - 333301

包装
5, 25 g in glass bottle
Application

• Reactant for preparation of N-methyl-N-[[(nitrophenyl)sulfonyl]oxy]indoleacetamide derivatives1
• Reactant for preparation of indomethacin analogs and derivatives2
• Reactant for coupling reaction with diazomethane3
• Reactant for prepnaration of (methylindolyl)methyltriazolethiones and (methylindolyl)methylthiadiazolylamines as antidepressant/anticonvulsant agents4