3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid

• ChemBase编号: 249456
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c1(c(c(c([nH]c1=O)C)CCC(=O)O)C)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C11H12N2O3/c1-6-8(3-4-10(14)15)7(2)13-11(16)9(6)5-12/h3-4H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: AQMFLDRLLHUMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid
• IUPAC传统名: 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoic acid
• 别名: 3-(5-cyano-2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)propanoic acid

登记号

• MDL号: MFCD06655822
• PubChem SID: 164305366
• PubChem CID: 4962400

理论计算性质

• Acid pKa: 3.0894823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.294667
• LogD (pH = 7.4): -3.4305854
• Log P: 0.08641134
• 摩尔折射率: 58.3494 cm^3
• 极化性: 21.410576 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 254 - 256°C
• 疏水性(logP): 0.115

产品相关信息

• 纯度: 95%