5-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxy(2H3)benzoic acid

• ChemBase编号: 161106
• 分子式: C17H15N3O6
• 平均质量: 357.3175
• 单一同位素质量: 357.09608522
• SMILES: c1cc(c(cc1/N=N/c1ccc(cc1)C(=O)NCCC(=O)O)C(=O)O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+
• InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxy(^2H₃)benzoic acid
• IUPAC传统名: 5-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxy(^2H₃)benzoic acid
• 别名: 5-[(1E)-2-[4-[[(2-Carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxy-benzoic Acid-d3; Balsalazido-d3; Balsalazidum-d3; Colazide-d3; Balsalazide-d3

登记号

• PubChem SID: 162255241
• PubChem CID: 71313614

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.0649273
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.0041051
• LogD (pH = 7.4): -3.6215541
• Log P: 3.1724694
• 摩尔折射率: 94.3732 cm^3
• 极化性: 33.546432 Å^3
• 极化表面积: 148.65 Å^2

详细说明

Toronto Research Chemicals - B116302

Labelled Balsalazide. An analogue of Sulfasalazine (S699084). A prodrug of 5-aminosalicylic acid where carrier molecule is 4-aminobenzoyl-β-alanine. Anti-inflammatory (gastrointestinal).

参考文献

• Prakash, A., et al.: Drugs, 56, 83 (1998)
• Coyne, C., et al.: Mol. Biol. Cell, 13, 3218 (1998)
• Willemsen, L., et al.: Clin. Exp. Immunol., 142, 275 (1998)