ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

• ChemBase编号: 816192
• 分子式: C9H13NO3
• 平均质量: 183.20442
• 单一同位素质量: 183.08954328
• SMILES: N1C(=C(CCC1=O)C(=O)OCC)C
• Canonical SMILES: CC1=C(CCC(=O)N1)C(=O)OCC
• InChI: InChI=1S/C9H13NO3/c1-3-13-9(12)7-4-5-8(11)10-6(7)2/h3-5H2,1-2H3,(H,10,11)
• InChIKey: XGEZXMADLSVPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• 别名: ETHYL 1,4,5,6-TETRAHYDRO-2-METHYL-6-OXOPYRIDINE-3-CARBOXYLATE

登记号

• CAS号: 4027-39-8

理论计算性质

• Acid pKa: 12.889167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12036699
• LogD (pH = 7.4): 0.120365754
• Log P: 0.120367005
• 摩尔折射率: 48.288 cm^3
• 极化性: 18.354876 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: 98%