3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase编号: 309319
• 分子式: C9H11NO3
• 平均质量: 181.18854
• 单一同位素质量: 181.07389322
• SMILES: n1(c(=O)cccc1C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C9H11NO3/c1-7-3-2-4-8(11)10(7)6-5-9(12)13/h2-4H,5-6H2,1H3,(H,12,13)
• InChIKey: SWTAGRJNYYLGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)propanoic acid
• 别名: 3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoic acid

登记号

• CAS号: 859296-04-1
• MDL号: MFCD11911382

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95439917
• LogD (pH = 7.4): -2.7139204
• Log P: 0.15760672
• 摩尔折射率: 49.5451 cm^3
• 极化性: 17.864101 Å^3
• 极化表面积: 57.61 Å^2