2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid

• ChemBase编号: 5876
• 分子式: C17H12N2O3
• 平均质量: 292.28878
• 单一同位素质量: 292.08479225
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1ccc(c2ccccc12)O
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+
• InChIKey: SXAUIPSOPPASFY-VHEBQXMUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid
• IUPAC传统名: 2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid
• 别名: 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID

登记号

• PubChem SID: 99444723; 160969303
• PubChem CID: 5326800

理论计算性质

JChem

• Acid pKa: 3.3571026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5926194
• LogD (pH = 7.4): 1.2244599
• Log P: 4.722634
• 摩尔折射率: 86.0643 cm^3
• 极化性: 32.00114 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: 4.69
• LOG S: -4.37
• 溶解度: 1.25e-02 g/l

详细说明

DrugBank - DB08252

Drug information: experimental