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

• ChemBase编号: 54780
• 分子式: C12H17NO2
• 平均质量: 207.26888
• 单一同位素质量: 207.12592879
• SMILES: c1([nH]c2c(c1C)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)CCCC2
• InChI: InChI=1S/C12H17NO2/c1-3-15-12(14)11-8(2)9-6-4-5-7-10(9)13-11/h13H,3-7H2,1-2H3
• InChIKey: VBUIMFUYPUPWSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 37945-37-2
• MDL号: MFCD00817001
• PubChem SID: 162059543
• PubChem CID: 610086

理论计算性质

• Acid pKa: 14.698938
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.0631852
• LogD (pH = 7.4): 3.0631852
• Log P: 3.0631852
• 摩尔折射率: 60.0231 cm^3
• 极化性: 22.549255 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false