ethyl 5-(benzyloxy)-1H-indole-2-carboxylate

• ChemBase编号: 35992
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1(ccc2[nH]c(cc2c1)C(=O)OCC)OCc1ccccc1
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
• InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 5-(benzyloxy)-1H-indole-2-carboxylate
• 别名: 5-苄氧基吲哚-2-羧酸乙酯; 5-苄氧基吲哚-2-甲酸乙酯; NSC 30931; 5-Benzyloxy-2-carbethoxyindole; 5-Benzyloxyindole-2-carboxylic acid ethyl ester; Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate; 5-Benzyloxyindole-2-carboxylic acid ethyl ester; Ethyl 5-benzyloxyindole-2-carboxylate

登记号

• CAS号: 37033-95-7
• EC号: 253-322-0
• MDL号: MFCD00022702
• Beilstein号: 281129
• PubChem SID: 160999299; 24891559
• PubChem CID: 95721

理论计算性质

• Acid pKa: 11.566078
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9190953
• LogD (pH = 7.4): 3.9190698
• Log P: 3.9190958
• 摩尔折射率: 84.8717 cm^3
• 极化性: 33.92791 Å^3
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160-165°C; 162-164°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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
• 保存温度: -20°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H17NO3

详细说明

Sigma Aldrich - B1126

包装
10 g in glass bottle
Application

• Reactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors1
• Reactant for preparation of histamine H3 receptor inverse agonists2
• Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis3
• Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors4