[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol

• ChemBase编号: 167835
• 分子式: C9H13NO3
• 平均质量: 183.20442
• 单一同位素质量: 183.08954328
• SMILES: c1(c(ncc(c1OC)CO)CO)C
• Canonical SMILES: OCc1ncc(c(c1C)OC)CO
• InChI: InChI=1S/C9H13NO3/c1-6-8(5-12)10-3-7(4-11)9(6)13-2/h3,11-12H,4-5H2,1-2H3
• InChIKey: CMWLUTITIFTTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol
• IUPAC传统名: [5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methanol
• 别名: 2,5-Bishydroxymethyl-4-methoxy-3-methylpyridine; 4-Methoxy-3-methyl-2,5-pyridined-imethanol; 2,5-Dihydroxymethyl-4-methoxy-3-methylpyridine

登记号

• CAS号: 120003-76-1
• PubChem SID: 162261968
• PubChem CID: 46781326

理论计算性质

• Acid pKa: 13.945362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1062274
• LogD (pH = 7.4): -0.37265286
• Log P: -0.34190413
• 摩尔折射率: 48.5151 cm^3
• 极化性: 18.653101 Å^3
• 极化表面积: 62.58 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: Chloroform; Dichloromethane; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - D453220

Intermediate in the preparation of Omeprazole metabolites

参考文献

• Renberg, L., et al.: Drug Metab. Disposition, 17, 69 (1989)