7-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 15606
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: [nH]1c(cc2c1c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H9NO2/c1-6-3-2-4-7-5-8(10(12)13)11-9(6)7/h2-5,11H,1H3,(H,12,13)
• InChIKey: OLNYNTKNRVFVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 7-methyl-1H-indole-2-carboxylic acid
• 别名: 7-甲基吲哚-2-甲酸; 7-Methyl-1H-indole-2-carboxylic acid; 7-Methylindole-2-carboxylic acid

登记号

• CAS号: 18474-60-7
• MDL号: MFCD00047168
• PubChem SID: 24884998; 160978913
• PubChem CID: 3296119

理论计算性质

• Acid pKa: 3.6179128
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.28493828
• LogD (pH = 7.4): -1.1736902
• Log P: 2.1630132
• 摩尔折射率: 49.3194 cm^3
• 极化性: 19.630383 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 175°C; 169-175 °C
• 疏水性(logP): 2.63

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 668680

包装
1 g in glass bottle
Application

• Reactant for preparation of N-terminal anthranoyl-phenylalanine derivatives as CCK1 receptor antagonists1
• Reactant for preparation of factor Xa inhibitors based on a 2-carboxyindole scaffold2
• Reactant for preparation of potent and selective non-imidazole human histamine H4 receptor antagonists3