2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid

• ChemBase编号: 5822
• 分子式: C15H14N2O5
• 平均质量: 302.28206
• 单一同位素质量: 302.09027156
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(/N=N/c2ccccc2C(=O)O)cc(c1O)OC
• InChI: InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
• InChIKey: OUUSCQGLQHBVJX-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid
• IUPAC传统名: 2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid
• 别名: 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

登记号

• PubChem SID: 160969249; 99444667
• PubChem CID: 6288148

理论计算性质

JChem

• Acid pKa: 3.3579946
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2892989
• LogD (pH = 7.4): -0.046083704
• Log P: 3.4178145
• 摩尔折射率: 82.5405 cm^3
• 极化性: 29.603415 Å^3
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -3.57
• 溶解度: 8.05e-02 g/l

详细说明

DrugBank - DB08196

Drug information: experimental