| 1417745-36-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• CAS: 1417745-36-8
• 化学式: C₂₈H₃₄N₄O
• 分子量: 442.604
• InChiKey: GCARKPISPQRRJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.99
• 重原子数：
  33.0
• 可旋转键数：
  0.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  72.39
• 氢给体数：
  4.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  、 四丁基碘化铵 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Hydrofuran ring-fused calix[4]pyrrole: synthesis and ion-binding studies

  摘要：

  A hydrofuran-fused calix[4]pyrrole (2) was synthesised from the condensation of pyrrole with acetone (0.75 equiv.) and hydroxyacetone (0.25 equiv.) in the presence of 1.0 equiv. of methanesulphonic acid. In analogy to what was seen with normal calix[4]pyrrole (1), H-1 NMR spectroscopic and isothermal titration calorimetry analyses served to confirm that compound 2 can act as an effective receptor for anions, such as the halides and benzoate. In addition, compound 2 was found to solubilise CsF in chloroform more effectively than calix[4]pyrrole 1, a finding attributed to participation of the oxygen atom of 2 in the caesium cation complexation process.

  DOI：

  10.1080/10610278.2012.688971
• 作为产物：
  描述：

  吡咯 、 羟基丙酮 、 丙酮 在 甲烷磺酸 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以3%的产率得到
  参考文献：
  名称：

  Hydrofuran ring-fused calix[4]pyrrole: synthesis and ion-binding studies

  摘要：

  A hydrofuran-fused calix[4]pyrrole (2) was synthesised from the condensation of pyrrole with acetone (0.75 equiv.) and hydroxyacetone (0.25 equiv.) in the presence of 1.0 equiv. of methanesulphonic acid. In analogy to what was seen with normal calix[4]pyrrole (1), H-1 NMR spectroscopic and isothermal titration calorimetry analyses served to confirm that compound 2 can act as an effective receptor for anions, such as the halides and benzoate. In addition, compound 2 was found to solubilise CsF in chloroform more effectively than calix[4]pyrrole 1, a finding attributed to participation of the oxygen atom of 2 in the caesium cation complexation process.

  DOI：

  10.1080/10610278.2012.688971