2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole

• ChemBase编号: 166359
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(cc(cn1)C)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(cc1C)C
• InChI: InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: ZMXZYNHJPJEPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
• 别名: 2-[[(3,5-Dimethyl-2-pyridinyl)methyl]sulfinyl]-6-methoxy-1H-benzimidazole; H 180/29; 4-Desmethoxy Omeprazole

登记号

• CAS号: 110374-16-8
• PubChem SID: 162260492
• PubChem CID: 46781146

理论计算性质

• Acid pKa: 9.677585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5878356
• LogD (pH = 7.4): 2.5891333
• Log P: 2.5911803
• 摩尔折射率: 87.1991 cm^3
• 极化性: 34.833054 Å^3
• 极化表面积: 67.87 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: Light Beige Solid
• 熔点: 143-145°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D290560

4-Desmethoxy Omeprazole is a metabolite of Omeprazole.

参考文献

• Braendstroem, A., et al.: Acta Chem. Scandinavica, 44, 298 (1990)
• Singh, P., et al.: Drug Design Delivery, 7, 131 (1990)