3-amino-4-(2H5)phenoxy-5-sulfamoylbenzoic acid

• ChemBase编号: 166145
• 分子式: C13H12N2O5S
• 平均质量: 308.30978
• 单一同位素质量: 308.04669249
• SMILES: c1(cc(c(c(c1)S(=O)(=O)N)Oc1ccccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)c(c(c1)S(=O)(=O)N)Oc1ccccc1
• InChI: InChI=1S/C13H12N2O5S/c14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,14H2,(H,16,17)(H2,15,18,19)
• InChIKey: GVQZPZSQRCXSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-4-(^2H₅)phenoxy-5-sulfamoylbenzoic acid
• IUPAC传统名: 3-amino-4-(^2H₅)phenoxy-5-sulfamoylbenzoic acid
• 别名: 3-Amino-5-(aminosulfonyl)-4-phenoxy-benzoic Acid-d5; 3-Amino-4-phenoxy-5-sulfamoylbenzoic Acid-d5; Desbutylbumetanide-d5; PF 1578-d5; Desbutyl Bumetanide-d5

登记号

• CAS号: 1072125-54-2
• PubChem SID: 162260278
• PubChem CID: 46781118

理论计算性质

• Acid pKa: 4.684573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.031716775
• LogD (pH = 7.4): -1.7480675
• Log P: 0.9082207
• 摩尔折射率: 76.4133 cm^3
• 极化性: 29.516861 Å^3
• 极化表面积: 132.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288782

A metabolite of labelled Bumetanide (B689552).

参考文献

• Halladay, S.C., et al.: Life Sci., 17, 1003 (1975)
• Kolis, S.J., et al.: Drug Metab. Dispos., 4, 169 (1975)