ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate

• ChemBase编号: 167809
• 分子式: C10H13NO4
• 平均质量: 211.21452
• 单一同位素质量: 211.0844579
• SMILES: c1(c(nc(c(c1O)C(=O)OCC)O)C)C
• Canonical SMILES: CCOC(=O)c1c(O)nc(c(c1O)C)C
• InChI: InChI=1S/C10H13NO4/c1-4-15-10(14)7-8(12)5(2)6(3)11-9(7)13/h4H2,1-3H3,(H2,11,12,13)
• InChIKey: FXYKRZNQIKTPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate
• IUPAC传统名: ethyl 2,4-dihydroxy-5,6-dimethylpyridine-3-carboxylate
• 别名: 1,2-Dihydro-4-hydroxy-5,6-dimethyl-2-oxo-3-pyridinecarboxylic Acid Ethyl Ester; 2,4-Dihydroxy-5,6-dimethyl Nicotinic Acid Ethyl Ester

登记号

• CAS号: 77629-51-7
• PubChem SID: 162261942
• PubChem CID: 54694602

理论计算性质

• Acid pKa: 7.4381404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0430863
• LogD (pH = 7.4): 2.7741156
• Log P: 3.0479767
• 摩尔折射率: 54.583 cm^3
• 极化性: 20.515272 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D452745

Omeprazole intermediate.