4-[4-(hydroxyamino)benzenesulfonyl](2H4)aniline

• ChemBase编号: 165407
• 分子式: C12H12N2O3S
• 平均质量: 264.30028
• 单一同位素质量: 264.05686325
• SMILES: c1c(ccc(c1)S(=O)(=O)c1ccc(cc1)NO)N
• Canonical SMILES: ONc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2
• InChIKey: IYDSJDWESCGRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxyamino)benzenesulfonyl](^2H₄)aniline
• IUPAC传统名: 4-[4-(hydroxyamino)benzenesulfonyl](^2H₄)aniline
• 别名: N-Hydroxy-4,4’-sulfonyldi(aniline)-d4; Dapsone Hydroxylamine-d4

登记号

• PubChem SID: 162259540
• PubChem CID: 71315186

理论计算性质

• Acid pKa: 13.033826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6072677
• LogD (pH = 7.4): 1.6074214
• Log P: 1.6074244
• 摩尔折射率: 71.2778 cm^3
• 极化性: 27.310642 Å^3
• 极化表面积: 92.42 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; Ethyl Acetate; Methanol,
• 外观: White to Off-White Solid
• 熔点: >194°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - D193262

A labelled metabolite of Dapsone.A representative lot is 73% d8, 23% d7 and 3% d6 with no d0.

参考文献

• Preuss, C.V., et al.: Biochem. Pharmacol., 51, 1661 (1996)