5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate

• ChemBase编号: 170850
• 分子式: C9H13NO3
• 平均质量: 183.20442
• 单一同位素质量: 183.08954328
• SMILES: c1(c([n+](cc(c1OC)CO)[O-])C)C
• Canonical SMILES: COc1c(CO)c[n+](c(c1C)C)[O-]
• InChI: InChI=1S/C9H13NO3/c1-6-7(2)10(12)4-8(5-11)9(6)13-3/h4,11H,5H2,1-3H3
• InChIKey: UGPLRGVWLVUBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate
• IUPAC传统名: 5-(hydroxymethyl)-4-methoxy-2,3-dimethylpyridin-1-ium-1-olate
• 别名: 5-Hydroxymethyl-2,3-dimethyl-4-methoxypyridine N-oxide; 5-Hydroxymethyl-4-methoxy-2,3-dimethylpyridine N-oxide

登记号

• CAS号: 1159977-40-8
• PubChem SID: 164226760
• PubChem CID: 46781831

理论计算性质

• LogD (pH = 7.4): -0.19903587
• Log P: -0.1990349
• 摩尔折射率: 51.0291 cm^3
• 极化性: 18.431623 Å^3
• 极化表面积: 54.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.243411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19910708

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid