Benzyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate | 945010-91-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Benzyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate
• CAS: 945010-91-3
• 化学式: C₂₀H₁₀Cl₄N₆O₄
• 分子量: 540.149
• InChiKey: HKYDPFJOUFQFQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  122
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Benzyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 46.0h， 生成 Dibenzyl 7,10,13,16,25,31,34,40-octaoxa-2,4,19,21,23,33,42,44-octazahexacyclo[20.11.7.13,32.120,24.126,30.135,39]tetratetraconta-1(33),2,20,22,24(44),26,28,30(43),32(42),35(41),36,38-dodecaene-28,37-dicarboxylate
  参考文献：
  名称：

  Synthesis and Structure of Upper-Rim 1,3-Alternate Tetraoxacalix[2]arene[2]triazine Azacrowns and Change of Cavity in Response to Fluoride Anion

  摘要：

  The upper-rim 1,3-alternate tetraoxacalix[2]arene[2]triazine azacrowns were constructed effectively by macrocyclic condensation reaction of diamines with dichlorinated tetraoxacalix[2]arene[2]triazine intermediates that were synthesized from the stepwise fragment coupling reactions of 3,5-dihydroxybenzoic acid esters with cyanuric chlorides. Because of the formation of conjugation of amino groups with triazine rings, tetraoxacalix[2]arene[2]triazine azacrowns existed in a mixture of syn- and anti-isomeric forms. Both fluorescence titration and H-1 NMR spectroscopic study showed that tetraoxacalix[2]arene[2]triazine azacrowns interacted with fluoride anion, leading to cavity changes of the host molecules.

  DOI：

  10.1021/jo0706168
• 作为产物：
  描述：

  3,5-二羟基苯甲酸 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 Benzyl 3,5-bis[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzoate
  参考文献：
  名称：

  Synthesis and Structure of Upper-Rim 1,3-Alternate Tetraoxacalix[2]arene[2]triazine Azacrowns and Change of Cavity in Response to Fluoride Anion

  摘要：

  The upper-rim 1,3-alternate tetraoxacalix[2]arene[2]triazine azacrowns were constructed effectively by macrocyclic condensation reaction of diamines with dichlorinated tetraoxacalix[2]arene[2]triazine intermediates that were synthesized from the stepwise fragment coupling reactions of 3,5-dihydroxybenzoic acid esters with cyanuric chlorides. Because of the formation of conjugation of amino groups with triazine rings, tetraoxacalix[2]arene[2]triazine azacrowns existed in a mixture of syn- and anti-isomeric forms. Both fluorescence titration and H-1 NMR spectroscopic study showed that tetraoxacalix[2]arene[2]triazine azacrowns interacted with fluoride anion, leading to cavity changes of the host molecules.

  DOI：

  10.1021/jo0706168