ethyl 1H-indole-2-carboxylate

• ChemBase编号: 36101
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: c1cccc2[nH]c(cc12)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3
• InChIKey: QQXQAEWRSVZPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1H-indole-2-carboxylate
• IUPAC传统名: ethyl 1H-indole-2-carboxylate
• 别名: 吲哚-2-羧酸乙酯; 吲哚-2-甲酸乙酯; 2-(Ethoxycarbonyl)-1H-indole; Ethyl indole-2-carboxylate; Ethyl 1H-indole-2-carboxylate; Ethyl indole-2-carboxylate; INDOLE-2-CARBOXYLIC ACID ETHYL ESTER; INDOLE-2-CARBOXYLIC ACID ETHYL ESTER; ETHYL 2-INDOLECARBOXYLATE; 2-Ethoxycarbonylindole; NSC 10076; Ethyl indole-2-carboxylate

登记号

• CAS号: 3770-50-1
• EC号: 223-206-4
• MDL号: MFCD00005609
• Beilstein号: 146395
• PubChem SID: 24894504; 160999408
• PubChem CID: 73125

理论计算性质

• Acid pKa: 11.253784
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3522933
• LogD (pH = 7.4): 2.3522406
• Log P: 2.352294
• 摩尔折射率: 53.7959 cm^3
• 极化性: 21.814444 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: 122-125 °C(lit.); 122-125°C; 122-125°C

安全信息

• 保存条件: 2-8°C
• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• 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: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C11H11NO2

详细说明

MP Biomedicals - 02151322

Crystalline
Purity: 98% min.

MP Biomedicals - 05204244

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E32800

包装
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• CRTH2 receptor antagonists1
• Indoleamine 2,3-dioxygenase (IDO) inhibitors2
• Cannabinoid CB1 receptor antagonists3
• Inhibitors of Human Reticulocyte 15-Lipoxygenase-14
• N-(benzoylphenyl)-1H-indole-2-carboxamides as potent antihypertriglyceridemic agents5
• A antiproliferative agent against human leukemia K562 cells6
• Inhibitors of p38 MAP kinase7
• Acetolactate synthase inhibitors8