5-amino-2-hydroxy(2H3)benzoic acid hydrochloride

• ChemBase编号: 172793
• 分子式: C7H8ClNO3
• 平均质量: 189.59632
• 单一同位素质量: 189.0192708
• SMILES: c1c(ccc(c1C(=O)O)O)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)O.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,9H,8H2,(H,10,11);1H
• InChIKey: KKRSNTURHSOKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-2-hydroxy(^2H₃)benzoic acid hydrochloride
• IUPAC传统名: 5-amino-2-hydroxy(^2H₃)benzoic acid hydrochloride
• 别名: 5-Amino-2-hydroxybenzoic Acid-d3 Hydrochloride; 5-Aminosalicylic Acid-d3 Hydrochloride; Mesalazine-d3 Hydrochloride

登记号

• PubChem SID: 164228703
• PubChem CID: 71750019

理论计算性质

• Acid pKa: 2.0241883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43266416
• LogD (pH = 7.4): -1.7183259
• Log P: -0.2897824
• 摩尔折射率: 39.9955 cm^3
• 极化性: 14.48142 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M258103

The active labelled metabolite of Sulfasalazine (S699084). Anti-inflammatory (gastrointestinal).

参考文献

• Friedman, G., et al.: Am. J. Gastroenterol., 81, 141 (1986)
• Tursi A., Expert Opin. Pharmacother., 6, 69 (2005)