methyl 6-(4-hydroxyphenyl)pyridine-3-carboxylate

• ChemBase编号: 675851
• 分子式: C13H11NO3
• 平均质量: 229.23134
• 单一同位素质量: 229.07389322
• SMILES: c1(C(=O)OC)cnc(c2ccc(cc2)O)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1ccc(cc1)O
• InChI: InChI=1S/C13H11NO3/c1-17-13(16)10-4-7-12(14-8-10)9-2-5-11(15)6-3-9/h2-8,15H,1H3
• InChIKey: DBVZOAVCGUDWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(4-hydroxyphenyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-hydroxyphenyl)pyridine-3-carboxylate
• 别名: methyl 6-(4-hydroxyphenyl)nicotinate

理论计算性质

JChem

• Acid pKa: 9.507183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4876716
• LogD (pH = 7.4): 2.485191
• Log P: 2.4885607
• 摩尔折射率: 62.6715 cm^3
• 极化性: 25.402897 Å^3
• 极化表面积: 59.42 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: 1
• Log P: 1.9
• LOG S: -1.92
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3