2-(2-methylphenylethynyl)-5-methylbenzoxazole | 1269217-70-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 2-(2-methylphenylethynyl)-5-methylbenzoxazole
• 英文别名: 5-Methyl-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazole；5-methyl-2-[2-(2-methylphenyl)ethynyl]-1,3-benzoxazole
• CAS: 1269217-70-0
• 化学式: C₁₇H₁₃NO
• 分子量: 247.296
• InChiKey: VASDYJWCUUZOMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  26
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-甲基苯并唑 、 2-乙炔基甲苯 在 四(三苯基膦)钯 、 lithium tert-butoxide 作用下， 以 甲苯 为溶剂， 反应 12.0h， 以88%的产率得到2-(2-methylphenylethynyl)-5-methylbenzoxazole
  参考文献：
  名称：

  Palladium-Catalyzed Oxidative Alkynylation of Heterocycles with Terminal Alkynes under Air Conditions

  摘要：

  Pd-Catalyzed oxidative alkynylation of azoles with terminal alkynes was developed via simultaneous activation of both heterocyclic sp(2) C-H and alkynyl sp C-H bonds. The choice of palladium catalyst source and external base resulted in being important factors for performing the reaction with high efficiency and selectivity, and air was successfully utilized as an environmental oxidant in the present alkynylation procedure.

  DOI：

  10.1021/ol200154s

文献信息

• Palladium-Catalyzed Oxidative Alkynylation of Heterocycles with Terminal Alkynes under Air Conditions
  作者：Seok Hwan Kim、Jungho Yoon、Sukbok Chang

  DOI：10.1021/ol200154s

  日期：2011.3.18

  Pd-Catalyzed oxidative alkynylation of azoles with terminal alkynes was developed via simultaneous activation of both heterocyclic sp(2) C-H and alkynyl sp C-H bonds. The choice of palladium catalyst source and external base resulted in being important factors for performing the reaction with high efficiency and selectivity, and air was successfully utilized as an environmental oxidant in the present alkynylation procedure.