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

• ChemBase编号: 5308
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)C)O)C
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
• InChIKey: ZMDQWZFZPGJFPM-WUKNDPDISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968737; 99444138
• PubChem CID: 5326799

理论计算性质

JChem

• Acid pKa: 3.3617158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6347778
• LogD (pH = 7.4): 1.3398402
• Log P: 4.7599998
• 摩尔折射率: 79.6965 cm^3
• 极化性: 28.035284 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.87
• LOG S: -3.85
• 溶解度: 3.86e-02 g/l

详细说明

DrugBank - DB07667

Drug information: experimental