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

• ChemBase编号: 815695
• 分子式: C8H11NO3
• 平均质量: 169.17784
• 单一同位素质量: 169.07389322
• SMILES: N1C(=C(CCC1=O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)CC1
• InChI: InChI=1S/C8H11NO3/c1-5-6(8(11)12-2)3-4-7(10)9-5/h3-4H2,1-2H3,(H,9,10)
• InChIKey: FZMNZXHPQFVFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
• IUPAC传统名: methyl 2-methyl-6-oxo-4,5-dihydro-1H-pyridine-3-carboxylate
• 别名: methyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

登记号

• CAS号: 181306-05-8

理论计算性质

• Acid pKa: 12.889248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23644097
• LogD (pH = 7.4): -0.2364422
• Log P: -0.23644096
• 摩尔折射率: 43.5394 cm^3
• 极化性: 16.527674 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%