ethyl 2-tert-butyl-3,6-dichloro-5-cyanopyridine-4-carboxylate

• ChemBase编号: 84297
• 分子式: C13H14Cl2N2O2
• 平均质量: 301.16846
• 单一同位素质量: 300.04323306
• SMILES: n1c(c(c(c(c1C(C)(C)C)Cl)C(=O)OCC)C#N)Cl
• Canonical SMILES: CCOC(=O)c1c(C#N)c(Cl)nc(c1Cl)C(C)(C)C
• InChI: InChI=1S/C13H14Cl2N2O2/c1-5-19-12(18)8-7(6-16)11(15)17-10(9(8)14)13(2,3)4/h5H2,1-4H3
• InChIKey: YACIFGZVNBMGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-tert-butyl-3,6-dichloro-5-cyanopyridine-4-carboxylate
• IUPAC传统名: ethyl 2-tert-butyl-3,6-dichloro-5-cyanopyridine-4-carboxylate
• 别名: ethyl 2-(tert-butyl)-3,6-dichloro-5-cyanoisonicotinate

登记号

• MDL号: MFCD01764496
• PubChem SID: 162071413
• PubChem CID: 2781841

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3311276
• LogD (pH = 7.4): 4.3311276
• Log P: 4.3311276
• 摩尔折射率: 75.3614 cm^3
• 极化性: 28.763508 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true