ethyl 5-carbamoyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 42440
• 分子式: C10H12N2O4
• 平均质量: 224.21328
• 单一同位素质量: 224.07970687
• SMILES: c1(c(c(c(=O)[nH]c1)C(=O)N)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c(=O)c(c1C)C(=O)N
• InChI: InChI=1S/C10H12N2O4/c1-3-16-10(15)6-4-12-9(14)7(5(6)2)8(11)13/h4H,3H2,1-2H3,(H2,11,13)(H,12,14)
• InChIKey: PUJVCOBCWBMZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-carbamoyl-4-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 5-carbamoyl-4-methyl-6-oxo-1H-pyridine-3-carboxylate
• 别名: Ethyl 5-(aminocarbonyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate

登记号

• MDL号: MFCD00973779
• PubChem SID: 162047203
• PubChem CID: 2764416

理论计算性质

• Acid pKa: 10.228122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.78839517
• LogD (pH = 7.4): -0.78895825
• Log P: -0.7883871
• 摩尔折射率: 55.7407 cm^3
• 极化性: 21.227139 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 300 - 303 °C; 300-303°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%