methyl 6-chloro-5-cyano-2-methylpyridine-3-carboxylate

• ChemBase编号: 309813
• 分子式: C9H7ClN2O2
• 平均质量: 210.61708
• 单一同位素质量: 210.01960515
• SMILES: c1(cc(c(nc1C)Cl)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-5-7(9(13)14-2)3-6(4-11)8(10)12-5/h3H,1-2H3
• InChIKey: IEHHHLCMZAVILB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 303146-25-0
• MDL号: MFCD01315275

理论计算性质

• LogD (pH = 7.4): 1.5707386
• Log P: 1.5707386
• 摩尔折射率: 52.1056 cm^3
• 极化性: 19.494806 Å^3
• 极化表面积: 62.98 Å^2
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5707386