2-(5-hydroxy-7-methyl-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide

• ChemBase编号: 183343
• 分子式: C16H14INO3
• 平均质量: 395.19173
• 单一同位素质量: 395.00184131
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)C)c1[n+](C)cccc1.[I-]
• Canonical SMILES: Cc1cc(O)c2c(c1)occ(c2=O)c1cccc[n+]1C.[I-]
• InChI: InChI=1S/C16H13NO3.HI/c1-10-7-13(18)15-14(8-10)20-9-11(16(15)19)12-5-3-4-6-17(12)2;/h3-9H,1-2H3;1H
• InChIKey: UXJDEDPTNRCENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-7-methyl-4-oxo-4H-chromen-3-yl)-1-methylpyridin-1-ium iodide
• IUPAC传统名: 2-(5-hydroxy-7-methyl-4-oxochromen-3-yl)-1-methylpyridin-1-ium iodide

登记号

• PubChem SID: 164239253
• PubChem CID: 12384596

理论计算性质

• Acid pKa: 8.651826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.043919
• LogD (pH = 7.4): -1.0670944
• Log P: -1.0436152
• 摩尔折射率: 76.6383 cm^3
• 极化性: 28.75686 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds