| 1413940-01-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1413940-01-8
• 化学式: Br*C₂₄H₂₀N₅O₄
• 分子量: 522.358
• InChiKey: MDKAHEBEDHETEO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  34.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  107.45
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 ammonium hexafluorophosphate 作用下， 以 水 为溶剂， 反应 0.5h， 以91%的产率得到
  参考文献：
  名称：

  A new anion receptor utilising aromatic and aliphatic C…H hydrogen bonds

  摘要：

  We have synthesised 2, which bound weakly basic halide ions only with C-H center dot center dot center dot anion hydrogen bonds. Compound 2 utilised one aromatic C-H hydrogen bond and one benzylic C-H hydrogen bond to bind weakly halide ions such as chloride, bromide and iodide in solution. Ab initio calculations of binding energy values for these anions are in good agreement with experimental data. Although the binding affinities of 2 for these anions were low, 2 could be a unique example of host, which utilised only C-H hydrogen bonds to bind anion.

  DOI：

  10.1080/10610278.2012.702907
• 作为产物：
  描述：

  2,2'-二吡啶胺 、 对硝基溴化苄 以 乙腈 为溶剂， 反应 24.0h， 以80%的产率得到
  参考文献：
  名称：

  A new anion receptor utilising aromatic and aliphatic C…H hydrogen bonds

  摘要：

  We have synthesised 2, which bound weakly basic halide ions only with C-H center dot center dot center dot anion hydrogen bonds. Compound 2 utilised one aromatic C-H hydrogen bond and one benzylic C-H hydrogen bond to bind weakly halide ions such as chloride, bromide and iodide in solution. Ab initio calculations of binding energy values for these anions are in good agreement with experimental data. Although the binding affinities of 2 for these anions were low, 2 could be a unique example of host, which utilised only C-H hydrogen bonds to bind anion.

  DOI：

  10.1080/10610278.2012.702907