2-[(E)-2-(4-hydroxy-3-methylphenyl)diazen-1-yl]benzoic acid

• ChemBase编号: 5808
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(cc1)O)C
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O
• InChI: InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+
• InChIKey: SBSCJWJICRGLIV-FOCLMDBBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444652; 160969235
• PubChem CID: 5326798

理论计算性质

JChem

• Acid pKa: 3.3616507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.121327
• LogD (pH = 7.4): 0.81643873
• Log P: 4.2465787
• 摩尔折射率: 74.6553 cm^3
• 极化性: 26.273409 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: 3.79
• LOG S: -3.64
• 溶解度: 5.92e-02 g/l

详细说明

DrugBank - DB08181

Drug information: experimental