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

• ChemBase编号: 198504
• 分子式: C15H12INO3
• 平均质量: 381.16515
• 单一同位素质量: 380.98619125
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1[n+](C)cccc1.[I-]
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1cccc[n+]1C.[I-]
• InChI: InChI=1S/C15H11NO3.HI/c1-16-7-3-2-4-13(16)12-9-19-14-8-10(17)5-6-11(14)15(12)18;/h2-9H,1H3;1H
• InChIKey: OCBFVFGFCRVCPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254414
• PubChem CID: 12384592

理论计算性质

• Acid pKa: 6.41002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2570493
• LogD (pH = 7.4): -3.2104874
• Log P: -2.2070367
• 摩尔折射率: 71.5971 cm^3
• 极化性: 26.990555 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