2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid

• ChemBase编号: 169776
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC(=O)O)CS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc2c(c1)c(CC(=O)O)c[nH]2
• InChI: InChI=1S/C12H14N2O4S/c1-13-19(17,18)7-8-2-3-11-10(4-8)9(6-14-11)5-12(15)16/h2-4,6,13-14H,5,7H2,1H3,(H,15,16)
• InChIKey: HFYQCRQPYYPRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid
• IUPAC传统名: {5-[(methylsulfamoyl)methyl]-1H-indol-3-yl}acetic acid
• 别名: 5-[[(Methylamino)sulfonyl]methyl]-1H-indole-3-acetic Acid; GR 49336

登记号

• CAS号: 103628-44-0
• PubChem SID: 162263908
• PubChem CID: 11778526

理论计算性质

• Acid pKa: 3.841568
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3604606
• LogD (pH = 7.4): -2.9412553
• Log P: 0.30159917
• 摩尔折射率: 70.0941 cm^3
• 极化性: 28.732784 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 138-140°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - G779500

A metabolite of Sumatriptan.

参考文献

• Bateman, D., et al.: Lancet, 341, 221 (1993)
• Dixon, C., et al.: Drug Metab. Disp., 21, 73 (1993)
• Scott, A., et al.: Clin. Pharmacokinet., 27, 337 (1993)
• Dulery, B., et al.: J. Pharm. Biomed. Anal., 15, 1009 (1993)