ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate

• ChemBase编号: 309860
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: c1(cc(c(nc1C)OCC)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1C)OCC
• InChI: InChI=1S/C12H14N2O3/c1-4-16-11-9(7-13)6-10(8(3)14-11)12(15)17-5-2/h6H,4-5H2,1-3H3
• InChIKey: FRHQVOSRFVIPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyano-6-ethoxy-2-methylpyridine-3-carboxylate
• 别名: ethyl 5-cyano-6-ethoxy-2-methylnicotinate

登记号

• CAS号: 64119-44-4
• MDL号: MFCD05665984

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8969189
• LogD (pH = 7.4): 1.8969189
• Log P: 1.8969189
• 摩尔折射率: 62.5134 cm^3
• 极化性: 23.692247 Å^3
• 极化表面积: 72.21 Å^2