ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate

• ChemBase编号: 247374
• 分子式: C11H14N2O4
• 平均质量: 238.23986
• 单一同位素质量: 238.09535694
• SMILES: c1(c(=N)n(c(c(c1)C(=O)C)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C(=O)C)c(n(c1=N)C)O
• InChI: InChI=1S/C11H14N2O4/c1-4-17-11(16)8-5-7(6(2)14)10(15)13(3)9(8)12/h5,12,15H,4H2,1-3H3
• InChIKey: RNOMTUDGOYEEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 5-acetyl-6-hydroxy-2-imino-1-methylpyridine-3-carboxylate
• 别名: ethyl 5-acetyl-6-hydroxy-2-imino-1-methyl-1,2-dihydropyridine-3-carboxylate

登记号

• MDL号: MFCD06660523
• PubChem SID: 164303284
• PubChem CID: 2997731

理论计算性质

• Acid pKa: 9.684666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46454042
• LogD (pH = 7.4): 0.6218169
• Log P: 0.6265389
• 摩尔折射率: 82.2328 cm^3
• 极化性: 23.180586 Å^3
• 极化表面积: 90.69 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

• 疏水性(logP): 0.625

产品相关信息

• 纯度: 95%