ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 289408
• 分子式: C9H11NO3
• 平均质量: 181.18854
• 单一同位素质量: 181.07389322
• SMILES: O=C(c1ccc(=O)[nH]c1C)OCC
• Canonical SMILES: Cc1c(ccc(=O)[nH]1)C(=O)OCC
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: UEZSEPUDNLUVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-6-oxo-1H-pyridine-3-carboxylate
• 别名: Ethyl 2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

登记号

• CAS号: 3424-43-9
• PubChem SID: 180674939
• PubChem CID: 3299500

理论计算性质

• Acid pKa: 10.895853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39002228
• LogD (pH = 7.4): 0.389901
• Log P: 0.39002383
• 摩尔折射率: 49.3813 cm^3
• 极化性: 18.106487 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%