2-(7-ethyl-1H-indol-3-yl)ethan-1-ol

• ChemBase编号: 168779
• 分子式: C12H15NO
• 平均质量: 189.2536
• 单一同位素质量: 189.11536411
• SMILES: c1ccc2c(c1CC)[nH]cc2CCO
• Canonical SMILES: OCCc1c[nH]c2c1cccc2CC
• InChI: InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3
• InChIKey: UVSDNCAZVSQJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-ethyl-1H-indol-3-yl)ethan-1-ol
• IUPAC传统名: 2-(7-ethyl-1H-indol-3-yl)ethanol
• 别名: 7-Ethyl-indole-3-ethanol; 2-(7-Ethyl-1H-indol-3-yl)-ethanol; 3-(2-Hydroxyethyl)-7-ethylindole; 7-Ethyl-1H-indole-3-ethanol; 7-Ethyl-3-indoleethanol; 7-Ethyltryptophol

登记号

• CAS号: 41340-36-7
• PubChem SID: 162262911
• PubChem CID: 198231

理论计算性质

• Acid pKa: 15.823702
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.5513093
• LogD (pH = 7.4): 2.5513093
• Log P: 2.5513093
• 摩尔折射率: 58.3576 cm^3
• 极化性: 23.415024 Å^3
• 极化表面积: 36.02 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

• 溶解度: Methanol
• 外观: Pale Beige Solid
• 熔点: 44-45°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E931880

Key intermediate in the preparation of the non-steroidal anti-inflammatory drug Etodolac.

参考文献

• El Kousy, N., et al.: J. Pharm. Biomed. Anal., 20, 185 (1999)