3,3'-bis(6-fluoro-2-methylsulfanylpyrimidin-4-yloxy)oxydibenzene | 1260029-62-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,3'-bis(6-fluoro-2-methylsulfanylpyrimidin-4-yloxy)oxydibenzene
• 英文别名: 4-Fluoro-6-[3-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]phenoxy]-2-methylsulfanylpyrimidine；4-fluoro-6-[3-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]phenoxy]-2-methylsulfanylpyrimidine
• CAS: 1260029-62-6
• 化学式: C₂₂H₁₆F₂N₄O₃S₂
• 分子量: 486.523
• InChiKey: KEIGJNYPSQADJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  130
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  3,5-二羟基甲苯 、 3,3'-bis(6-fluoro-2-methylsulfanylpyrimidin-4-yloxy)oxydibenzene 在 18-冠醚-6 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 以64%的产率得到4,6,16,18-tetraaza-11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene
  参考文献：
  名称：

  Odd-Numbered Oxacalix[n]arenes (n = 5, 7): Synthesis and Solid-State Structures

  摘要：

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.

  DOI：

  10.1021/ol1026969
• 作为产物：
  描述：

  3-甲氧基苯酚 在 18-冠醚-6 、 氢溴酸 、 potassium carbonate 、 溶剂黄146 作用下， 以 丙酮 为溶剂， 反应 48.0h， 生成 3,3'-bis(6-fluoro-2-methylsulfanylpyrimidin-4-yloxy)oxydibenzene
  参考文献：
  名称：

  Odd-Numbered Oxacalix[n]arenes (n = 5, 7): Synthesis and Solid-State Structures

  摘要：

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.

  DOI：

  10.1021/ol1026969

文献信息

• Odd-Numbered Oxacalix[<i>n</i>]arenes (<i>n</i> = 5, 7): Synthesis and Solid-State Structures
  作者：Wim Van Rossom、Koen Robeyns、Magriet Ovaere、Luc Van Meervelt、Wim Dehaen、Wouter Maes

  DOI：10.1021/ol1026969

  日期：2011.1.7

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.