4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate

• ChemBase编号: 164455
• 分子式: C7H8ClNO2
• 平均质量: 173.59692
• 单一同位素质量: 173.02435618
• SMILES: c1c[n+](c(c(c1Cl)C)CO)[O-]
• Canonical SMILES: OCc1[n+]([O-])ccc(c1C)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-5-6(8)2-3-9(11)7(5)4-10/h2-3,10H,4H2,1H3
• InChIKey: OITWZOHDMBRBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate
• IUPAC传统名: 4-chloro-2-(hydroxymethyl)-3-methylpyridin-1-ium-1-olate
• 别名: 4-Chloro-2-(hydroxymethyl)-3-methylpyridine 1-Oxide; 4-Chloro-3-methyl-2-pyridinemethanol 1-Oxide

登记号

• PubChem SID: 162258590
• PubChem CID: 71314775

理论计算性质

• Acid pKa: 13.823106
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.28311846
• LogD (pH = 7.4): 0.28312066
• Log P: 0.28312084
• 摩尔折射率: 44.0985 cm^3
• 极化性: 16.073185 Å^3
• 极化表面积: 45.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate