ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

• ChemBase编号: 239486
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c1(c(c2c([nH]1)CCCC2=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3
• InChIKey: VQLLFMATRGJDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
• 别名: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

登记号

• CAS号: 7272-58-4
• MDL号: MFCD00715541
• PubChem SID: 164295396
• PubChem CID: 23697

理论计算性质

• Acid pKa: 10.446994
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9188056
• LogD (pH = 7.4): 1.918468
• Log P: 1.9188099
• 摩尔折射率: 60.8096 cm^3
• 极化性: 22.785381 Å^3
• 极化表面积: 59.16 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: 159 - 161°C
• 疏水性(logP): 2.32

产品相关信息

• 纯度: 95%