ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate

• ChemBase编号: 84259
• 分子式: C13H16N2O3
• 平均质量: 248.27774
• 单一同位素质量: 248.11609238
• SMILES: n1c(c(c(cc1C(C)(C)C)C(=O)OCC)C#N)O
• Canonical SMILES: CCOC(=O)c1cc(nc(c1C#N)O)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-5-18-12(17)8-6-10(13(2,3)4)15-11(16)9(8)7-14/h6H,5H2,1-4H3,(H,15,16)
• InChIKey: ATDUMDBRIKHOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate
• IUPAC传统名: ethyl 6-tert-butyl-3-cyano-2-hydroxypyridine-4-carboxylate
• 别名: ethyl 6-(tert-butyl)-3-cyano-2-hydroxyisonicotinate

登记号

• CAS号: 100616-09-9
• MDL号: MFCD00173781
• PubChem SID: 162071375
• PubChem CID: 2781757

理论计算性质

• Acid pKa: 9.9046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1937366
• LogD (pH = 7.4): 3.1924174
• Log P: 3.1937532
• 摩尔折射率: 66.9849 cm^3
• 极化性: 25.456 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true