[(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide

• ChemBase编号: 81328
• 分子式: C9H15IN2O
• 平均质量: 294.13267
• 单一同位素质量: 294.02291111
• SMILES: [N+](Cc1ncccc1O)(C)(C)C.[I-]
• Canonical SMILES: Oc1cccnc1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H14N2O.HI/c1-11(2,3)7-8-9(12)5-4-6-10-8;/h4-6H,7H2,1-3H3;1H
• InChIKey: PPCMHGSOCQSSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide
• IUPAC传统名: [(3-hydroxypyridin-2-yl)methyl]trimethylazanium iodide
• 别名: (3-hydroxypyridin-2-yl)-N,N,N-trimethylmethanaminium iodide

登记号

• MDL号: MFCD01570019
• PubChem SID: 162068447
• PubChem CID: 2777200

理论计算性质

• Acid pKa: 7.9656034
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3079402
• LogD (pH = 7.4): -1.7381237
• Log P: -3.68746
• 摩尔折射率: 59.8161 cm^3
• 极化性: 18.85437 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true