1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride

• ChemBase编号: 80971
• 分子式: C13H15ClN2O2
• 平均质量: 266.7234
• 单一同位素质量: 266.08220541
• SMILES: [n+]1(ccccc1)Cc1cnc(c(c1CO)O)C.[Cl-]
• Canonical SMILES: OCc1c(cnc(c1O)C)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C13H14N2O2.ClH/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15;/h2-7,16H,8-9H2,1H3;1H
• InChIKey: NAWQRNLNQMAQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride
• IUPAC传统名: 1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride
• 别名: [3-hydroxy-2-methyl-5-(pyridinium-1-ylmethyl)-4-pyridyl]methanol chloride

登记号

• MDL号: MFCD00204855
• PubChem SID: 162068090
• PubChem CID: 2776819

理论计算性质

• Acid pKa: 9.274876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.912062
• LogD (pH = 7.4): -3.6326497
• Log P: -3.6205392
• 摩尔折射率: 65.9005 cm^3
• 极化性: 24.94946 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true