2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzoic acid

• ChemBase编号: 176513
• 分子式: C13H10N2O3
• 平均质量: 242.2301
• 单一同位素质量: 242.06914219
• SMILES: c1c(ccc(c1C(=O)O)O)/N=N/c1ccccc1
• Canonical SMILES: OC(=O)c1cc(/N=N/c2ccccc2)ccc1O
• InChI: InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/b15-14+
• InChIKey: JHDYSXXPQIFFJZ-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzoic acid
• IUPAC传统名: 2-hydroxy-5-[(E)-2-phenyldiazen-1-yl]benzoic acid
• 别名: 2-Hydroxy-5-(2-phenyldiazenyl)benzoic Acid; 2-Hydroxy-5-(phenylazo)benzoic Acid; 5-(Phenylazo)salicylic Acid; CK 46A; NSC 163392; Phenylazosalicylic Acid

登记号

• CAS号: 3147-53-3
• PubChem SID: 164232423
• PubChem CID: 5473969

理论计算性质

• Acid pKa: 3.228187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1316695
• LogD (pH = 7.4): 0.94268405
• Log P: 4.3831573
• 摩尔折射率: 69.6141 cm^3
• 极化性: 24.511602 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

详细说明

Toronto Research Chemicals - P319460

Mesalazine (M258100) impurity.

参考文献

• Yankner, B., et al.: Science, 250, 279 (1990)
• Prehn, J., et al.: Mol. Pharmacol., 49, 319 (1990)