5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase编号: 286508
• 分子式: C13H11NO4
• 平均质量: 245.23074
• 单一同位素质量: 245.06880784
• SMILES: c1(c(=O)[nH]c(c(c1)c1ccc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(C(=O)O)c(=O)[nH]c1C
• InChI: InChI=1S/C13H11NO4/c1-7-10(8-2-4-9(15)5-3-8)6-11(13(17)18)12(16)14-7/h2-6,15H,1H3,(H,14,16)(H,17,18)
• InChIKey: WLCNIFNPFQXFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
• 别名: 5-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD21602819
• PubChem SID: 180672039
• PubChem CID: 72109106

理论计算性质

• Acid pKa: 3.7732112
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.70962334
• LogD (pH = 7.4): -2.260913
• Log P: 1.0185109
• 摩尔折射率: 66.2966 cm^3
• 极化性: 24.436794 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 296 - 298°C
• 疏水性(logP): 1.103

产品相关信息

• 纯度: 95%