2-amino-4-chloro-5-sulfamoylbenzoic acid

• ChemBase编号: 177686
• 分子式: C7H7ClN2O4S
• 平均质量: 250.65948
• 单一同位素质量: 249.98150539
• SMILES: c1(c(cc(c(c1)C(=O)O)N)Cl)S(=O)(=O)N
• Canonical SMILES: OC(=O)c1cc(c(cc1N)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
• InChIKey: QQLJBZFXGDHSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-chloro-5-sulfamoylbenzoic acid
• IUPAC传统名: 2-amino-4-chloro-5-sulfamoylbenzoic acid
• 别名: 4-Chloro-5-sulfamoyl-anthranilic Acid; 2-Amino-4-chloro-5-sulfamoylbenzoic Acid; 2-Amino-5-aminosulfonyl-4-chlorobenzoic Acid; 4-Chloro-5-sulfamoylanthranilic Acid; Desfurylmethylfurosemide; Saluamine

登记号

• CAS号: 3086-91-7
• PubChem SID: 164233596
• PubChem CID: 76523

理论计算性质

• Acid pKa: 4.3806195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4890326
• LogD (pH = 7.4): -2.2432287
• Log P: 0.66197824
• 摩尔折射率: 54.9773 cm^3
• 极化性: 21.245853 Å^3
• 极化表面积: 123.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Tan Solid
• 熔点: 268-271°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S100500

A metabolite of Furosemide.

参考文献

• Smith, D., et al.: Drug Metab. Disposit., 8, 337 (1980)
• Andreasen, F., et al.: Br. J. Clin. Pharmacol., 14, 306 (1980)
• Choi, Y., et al.: J. Pharm. Sci., 80, 638 (1991)