2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

• ChemBase编号: 177203
• 分子式: C29H22N6O7S2
• 平均质量: 630.65098
• 单一同位素质量: 630.09913907
• SMILES: c1(cc(c(c(c1)C(=O)O)O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1)/N=N/c1ccc(cc1)S(=O)(=O)Nc1ncccc1
• Canonical SMILES: OC(=O)c1cc(/N=N/c2ccc(cc2)S(=O)(=O)Nc2ccccn2)cc(c1O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1
• InChI: InChI=1S/C29H22N6O7S2/c36-28-24(19-7-11-22(12-8-19)43(39,40)34-26-5-1-3-15-30-26)17-21(18-25(28)29(37)38)33-32-20-9-13-23(14-10-20)44(41,42)35-27-6-2-4-16-31-27/h1-18,36H,(H,30,34)(H,31,35)(H,37,38)/b33-32+
• InChIKey: JISAHTSZQJGNHD-ULIFNZDWSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• IUPAC传统名: 2-hydroxy-3-{4-[(pyridin-2-yl)sulfamoyl]phenyl}-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
• 别名: 2-Hydroxy-3-[4-[(2-pyridinylamino)sulfonyl]phenyl]-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic Acid; Sulfasalazine Impurity E; 3-[p-(2-Pyridylsulfamoyl)phenyl]-5-[[p-(2-Pyridylsulfamoyl)phenyl]azo]salicylic Acid; 3-[4-(2-Pyridylsulfamoyl)phenyl] Sulfasalazine

登记号

• PubChem SID: 164233113
• PubChem CID: 71751896

理论计算性质

• Acid pKa: 3.3079152
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): 3.4050188
• LogD (pH = 7.4): 1.2219331
• Log P: 5.3148117
• 摩尔折射率: 164.7279 cm^3
• 极化性: 63.424805 Å^3
• 极化表面积: 200.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P995810

An impurity of Sulfasalazine (S699084).