4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

• ChemBase编号: 171322
• 分子式: C10H11N3O4S
• 平均质量: 269.27704
• 单一同位素质量: 269.04702685
• SMILES: c1(ccc(cc1)NO)S(=O)(=O)Nc1noc(c1)C
• Canonical SMILES: ONc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
• InChI: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13)
• InChIKey: MJAMPGKHIZXVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxyamino)-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide
• IUPAC传统名: sulfamethoxazole hydroxylamine
• 别名: 4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)-benzenesulfonamide; Sulfamethoxazole N4-Hydroxylamine; Sulfamethoxazole Hydroxylamine; NSC 665547; N-Hydroxy Sulfamethoxazole

登记号

• CAS号: 114438-33-4
• PubChem SID: 164227232
• PubChem CID: 114821

理论计算性质

• Acid pKa: 6.065392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0302716
• LogD (pH = 7.4): 0.31231305
• Log P: 1.1277453
• 摩尔折射率: 66.7826 cm^3
• 极化性: 24.833904 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 3
• 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 Pale Yellow Solid
• 熔点: >130°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H953800

A Sulfamethoxazole metabolite.

参考文献

• Gill, H., et al.: Br. J. Clin. Pharmacol., 42, 347 (1996)
• Winter, H., et al.: Clin. Pharmacol. Ther., 76, 579 (1996)
• Vyas, P., et al.: Biochem. Pharmacol., 70, 275 (1996)
• Vyas, P., et al.: Drug Metab. Dispos., 34, 16 (1996)