1-(ethoxycarbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase编号: 311790
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c12[nH]c3c(C(=O)O)cccc3c1CCCC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)12-8-4-6-10-9-5-3-7-11(15(18)19)13(9)17-14(10)12/h3,5,7,12,17H,2,4,6,8H2,1H3,(H,18,19)
• InChIKey: YPSSTTBPDIPQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethoxycarbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC传统名: 8-(ethoxycarbonyl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
• 别名: 1-(ethoxycarbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

登记号

• CAS号: 352549-26-9
• MDL号: MFCD02945656

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86635494
• LogD (pH = 7.4): -0.5383028
• Log P: 2.8272927
• 摩尔折射率: 77.518 cm^3
• 极化性: 30.70749 Å^3
• 极化表面积: 79.39 Å^2