ethyl 1H-indole-3-carboxylate

• ChemBase编号: 141482
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: CCOC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
• InChIKey: XOUHVMVYFOXTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1H-indole-3-carboxylate
• IUPAC传统名: ethyl 1H-indole-3-carboxylate
• 别名: 吲哚-3-羧酸乙酯; 3-(Ethoxycarbonyl)indole; Indole-3-carboxylic acid ethyl ester; NSC 63796; Ethyl indole-3-carboxylate; Ethyl 1H-indole-3-carboxylate

登记号

• CAS号: 776-41-0
• MDL号: MFCD00228454
• PubChem SID: 162235716; 24885636
• PubChem CID: 247965

理论计算性质

• Acid pKa: 12.191266
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4322927
• LogD (pH = 7.4): 2.432286
• Log P: 2.4322927
• 摩尔折射率: 53.9184 cm^3
• 极化性: 21.814083 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: 120-124 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%; 97%
• Empirical Formula (Hill Notation): C11H11NO2

详细说明

Sigma Aldrich - 681466

Application
1,2-氮杂环吡咯-吲哚类化合物的前体。5
Reactant for preparation of:
• Indole-based heterocycles for synthesis of indole-based p38 inhibitors and gramines1
• Glycine receptor ligands2
• Inhibitors of Human 5-Lipoxygenase3
• Antimicrobial agents4
包装
1, 5 g in glass bottle