ethyl 5-methyl-1H-indole-2-carboxylate

• ChemBase编号: 107178
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: CCOC(=O)c1cc2c([nH]1)ccc(C)c2
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H13NO2/c1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h4-7,13H,3H2,1-2H3
• InChIKey: KMVFKXFOPNKHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-methyl-1H-indole-2-carboxylate
• 别名: 5-甲基吲哚-2-甲基酸酯; 5-甲基吲哚-2-羧酸乙酯; 2-CARBETHOXY-5-METHYLINDOLE; ethyl 5-methyl-1H-indole-2-carboxylate; 5-Methylindole-2-carboxylic acid ethyl ester; NSC 30928; Ethyl 5-methylindole-2-carboxylate; Ethyl 5-Methylindole-2-carboxylate

登记号

• CAS号: 16382-15-3
• MDL号: MFCD00022703
• Beilstein号: 159437
• PubChem SID: 24884618; 162094580
• PubChem CID: 232919

理论计算性质

• Acid pKa: 11.515375
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8657148
• LogD (pH = 7.4): 2.865686
• Log P: 2.8657153
• 摩尔折射率: 58.8371 cm^3
• 极化性: 23.579361 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160-164 °C; 161-165°C
• 沸点: 236°C/4mm

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• TSCA收录: 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: 97%; 99%
• Empirical Formula (Hill Notation): C12H13NO2

详细说明

MP Biomedicals - 05202843

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 663190

包装
1, 5 g in glass bottle
Application

• Reactant for synthesis of oxazino[4,3-a]indoles via cascade addition-cyclization reactions1
• Reactant for preparation of indolecarboxamides as cannabinoid CB1 receptor antagonists2
• Reactant for preparation of indole-3-propionic acids as antiinflammatory and analgesic agents3
• Reactant for Friedel-Crafts acylation with nitrobenzoyl chloride4
• Reactant for oximation reactions5