2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-3,5-dimethylpyridin-4-ol

• ChemBase编号: 171018
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)O)C
• InChI: InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: VSOAYQZFYNZNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-[(5-methoxy-1H-1,3-benzodiazol-2-ylsulfinyl)methyl]-3,5-dimethylpyridin-4-ol
• 别名: 2-[[(5-Methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-3,5-dimethyl-4-pyridinol; 4’-O-Desmethylomeprazole; 4-Hydroxy Omeprazole, Preparation Kit(Contains 4-Hydroxy Omeprazole Sulfide and m-Chloroperoxybenzoic Acid)

登记号

• CAS号: 301669-82-9
• PubChem SID: 164226928
• PubChem CID: 9840523

理论计算性质

• Acid pKa: 9.647095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2874928
• LogD (pH = 7.4): 2.2854447
• Log P: 2.287615
• 摩尔折射率: 89.18 cm^3
• 极化性: 35.43714 Å^3
• 极化表面积: 88.1 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: DMF; DMSO; Ethanol; Methanol
• 外观: Light-Yellow Solid
• 熔点: 200-201°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H948860

A metabolite of Omeprazole, an anttiulcerative. This compound is not stable and can only be generated for short periods of time in solution. We have been unable to quantify the exact amount of 4-hydroxyomeprazole generated or measure its half-life.