2-[6-(4-hydroxy-3-methylphenyl)pyridin-3-yl]acetic acid

• ChemBase编号: 601863
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: n1c(c2cc(c(cc2)O)C)ccc(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C14H13NO3/c1-9-6-11(3-5-13(9)16)12-4-2-10(8-15-12)7-14(17)18/h2-6,8,16H,7H2,1H3,(H,17,18)
• InChIKey: IFXZARGEZLVURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4-hydroxy-3-methylphenyl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(4-hydroxy-3-methylphenyl)pyridin-3-yl]acetic acid
• 别名: [6-(4-hydroxy-3-methylphenyl)pyridin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7370746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0958378
• LogD (pH = 7.4): -0.5254934
• Log P: 1.8787705
• 摩尔折射率: 66.995 cm^3
• 极化性: 26.932617 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.37
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 3