5-(2-Isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylpropyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate | 1207997-09-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 5-(2-Isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylpropyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
• 英文别名: 5-(2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylpropyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
• CAS: 1207997-09-8
• 化学式: C₃₀H₂₅NO₅
• 分子量: 479.532
• InChiKey: VKZIBTLYCNITRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  79.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异喹啉 、 丙二酸环(亚)异丙酯 、 苯甲醛 、 2-溴苯乙酮 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 5-(2-Isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylpropyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
  参考文献：
  名称：

  Synthesis of Zwitterionic Salts of Pyridinium-Meldrum Acid and Barbiturate through Unique Four-component Reactions

  摘要：

  An efficient synthetic procedure for the preparation of the unusual charge-separated pyridinium-Meldrum acid and N,N-dimethylbarbiturate acid zwitterionic salts was developed though a unique one-pot four-component reaction involving pyridine, aromatic aldehyde, Meldrum acid or N,N-dimethylbarbituric acid, and p-nitrobenzyl bromide in acetonitrile. By varying combinations of four components involving nitrogen-containing heterocycles, we conveniently established reactive alpha-halomethylene compounds, aldehydes and beta-dicarbonyl compounds a library of zwitterionic salts.

  DOI：

  10.1021/cc900161z

文献信息

• Synthesis of Zwitterionic Salts of Pyridinium-Meldrum Acid and Barbiturate through Unique Four-component Reactions
  作者：Qi-Fang Wang、Li Hui、Hong Hou、Chao-Guo Yan

  DOI：10.1021/cc900161z

  日期：2010.3.8

  An efficient synthetic procedure for the preparation of the unusual charge-separated pyridinium-Meldrum acid and N,N-dimethylbarbiturate acid zwitterionic salts was developed though a unique one-pot four-component reaction involving pyridine, aromatic aldehyde, Meldrum acid or N,N-dimethylbarbituric acid, and p-nitrobenzyl bromide in acetonitrile. By varying combinations of four components involving nitrogen-containing heterocycles, we conveniently established reactive alpha-halomethylene compounds, aldehydes and beta-dicarbonyl compounds a library of zwitterionic salts.