1-benzyl-1H-indole-3-carboxylic acid

• ChemBase编号: 130612
• 分子式: C16H13NO2
• 平均质量: 251.27992
• 单一同位素质量: 251.09462866
• SMILES: c1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19)
• InChIKey: LVYDDRHDOKXFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-1H-indole-3-carboxylic acid
• IUPAC传统名: 1-benzylindole-3-carboxylic acid
• 别名: 1-苄基吲哚-3-甲酸; 1-Benzylindole-3-carboxylic acid; 1-benzyl-1H-indole-3-carboxylic acid

登记号

• CAS号: 27018-76-4
• MDL号: MFCD00057094
• PubChem SID: 24892100; 162224890
• PubChem CID: 33671

理论计算性质

• Acid pKa: 3.515906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7013624
• LogD (pH = 7.4): 0.30716592
• Log P: 3.6777399
• 摩尔折射率: 73.91 cm^3
• 极化性: 29.250805 Å^3
• 极化表面积: 42.23 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: 192 - 194°C
• 疏水性(logP): 4.278

安全信息

• RTECS编号: NL5995800
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 95%

详细说明

Sigma Aldrich - B8875

包装
1 g in poly bottle
Application
Reactant for preparation of:
• Indoleacetic acid analogs as differentiation-inducing and antiproliferative agents for human myeloblastoma cells1
• Indole-carboxamide derivatives as inhibitors of lipid peroxidation and superoxide anion formation2
• Indole carboxamides as hyaluronidase inhibitors3
• Fuconojirimycin derivatives as inhibitors of α-fucosidases4
• Indole-2 and 3-carboxamides as selective cyclooxygenase-2 inhibitors5
• Indole amides as antihistaminic agents6