1,3-Dithian-2-yl(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-19-yl)methanamine | 351459-99-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-Dithian-2-yl(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-19-yl)methanamine
• CAS: 351459-99-9
• 化学式: C₂₁H₃₃NO₆S₂
• 分子量: 459.628
• InChiKey: WNAPMUPVCQIJLW-UHFFFAOYSA-N

物化性质

• 沸点：
  633.5±55.0 °C(predicted)
• 密度：
  1.166±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  132
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  异氰酸苯酯 、 1,3-Dithian-2-yl(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-19-yl)methanamine 以 乙醚 、 乙酸乙酯 为溶剂， 反应 12.0h， 以74%的产率得到1-[(6,7,9,10,12,13,15,16,18,19-Decahydro-5,8,11,14,17,20-hexaoxa-benzocyclooctadecen-1-yl)-[1,3]dithian-2-yl-methyl]-3-phenyl-urea
  参考文献：
  名称：

  Dithiane- and Trithiane-Based Photolabile Scaffolds for Molecular Recognition

  摘要：

  [GRAPHICS]A modular synthetic approach to novel dithiane and trithiane-based photolabile molecular hosts equipped with elements of molecular recognition is developed. The approach provides ready access to a family of amino-derivatized photocleavable molecular systems capable of hydrogen-bonding-based recognition of biologically relevant molecules, e,g,, ureas, barbiturates etc. These systems undergo efficient photofragmentation in the presence of external (e.g., benzophenone) or internal (e,g,, nitropyridine) electron-transfer sensitizers.

  DOI：

  10.1021/ol015933u
• 作为产物：
  描述：

  2-lithio-1,3-dithiane 、 2-formylbenzo-18-crown-6 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 生成 1,3-Dithian-2-yl(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-trien-19-yl)methanamine
  参考文献：
  名称：

  Dithiane- and Trithiane-Based Photolabile Scaffolds for Molecular Recognition

  摘要：

  [GRAPHICS]A modular synthetic approach to novel dithiane and trithiane-based photolabile molecular hosts equipped with elements of molecular recognition is developed. The approach provides ready access to a family of amino-derivatized photocleavable molecular systems capable of hydrogen-bonding-based recognition of biologically relevant molecules, e,g,, ureas, barbiturates etc. These systems undergo efficient photofragmentation in the presence of external (e.g., benzophenone) or internal (e,g,, nitropyridine) electron-transfer sensitizers.

  DOI：

  10.1021/ol015933u