sodium 2-{[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanesulfinyl}-5-methoxy-1H-1,3-benzodiazol-1-ide

• ChemBase编号: 171019
• 分子式: C17H18N3NaO4S
• 平均质量: 383.39729
• 单一同位素质量: 383.09157135
• SMILES: c1cc(cc2c1[n-]c(n2)S(=O)Cc1ncc(c(c1C)OC)CO)OC.[Na+]
• Canonical SMILES: COc1c(CO)cnc(c1C)CS(=O)c1[n-]c2c(n1)cc(cc2)OC.[Na+]
• InChI: InChI=1S/C17H18N3O4S.Na/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17;/h4-7,21H,8-9H2,1-3H3;/q-1;+1
• InChIKey: DUXRBEBEUHQJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sodium 2-{[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanesulfinyl}-5-methoxy-1H-1,3-benzodiazol-1-ide
• IUPAC传统名: sodium 2-{[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanesulfinyl}-5-methoxy-1H-1,3-benzodiazol-1-ide
• 别名: 4-Methoxy-6-[[(5-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridineMethanol Sodium Salt; 5-Hydroxyomeprazole Sodium Salt; Hydroxyomeprazole Sodium Salt; 5-Hydroxy Omeprazole Sodium Salt

登记号

• CAS号: 92340-57-3
• PubChem SID: 164226929
• PubChem CID: 46781846

理论计算性质

• Acid pKa: 9.677565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1416112
• LogD (pH = 7.4): 1.150591
• Log P: 1.152738
• 摩尔折射率: 96.0477 cm^3
• 极化性: 37.798378 Å^3
• 极化表面积: 94.43 Å^2
• 可自由旋转的化学键: 6
• 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: >117°C (dec.)

安全信息

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

详细说明

Toronto Research Chemicals - H948863

The main metabolite of Omeprazole.

参考文献

• Renberg, L., et al.: Drug Metab. Dispos., 17, 69 (1989)
• Calabresi, L., et al.: Pharmacol. Res., 49, 493 (1989)
• Yin, O., et al.: J. Clin. Pharmacol., 44, 582 (1989)