[3-bromo-5-(4-fluorophenyl)[1,2,4]triazol-1-yl]acetic acid | 1246764-04-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [3-bromo-5-(4-fluorophenyl)[1,2,4]triazol-1-yl]acetic acid
• 英文别名: 2-[3-Bromo-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetic acid
• CAS: 1246764-04-4
• 化学式: C₁₀H₇BrFN₃O₂
• 分子量: 300.087
• InChiKey: IFNZJNMBIYKKBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  68
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,5-dibromo-1H-1,2,4-triazole-1-acetic acid 、 4-氟苯硼酸 在 bis(acetylacetonato)palladium(II) 、 sodium carbonate 、 三苯基膦 作用下， 以 N-甲基吡咯烷酮 、 水 为溶剂， 以52%的产率得到[3-bromo-5-(4-fluorophenyl)[1,2,4]triazol-1-yl]acetic acid
  参考文献：
  名称：

  Regioselective Cross-Coupling Reactions of Boronic Acids with Dihalo Heterocycles

  摘要：

  The carboxylic acid anion moiety have been used as a tunable directing group in the cross-coupling reaction of 2 6-dichloronicotinic acid and 2,5-dibronio-1,2,4-triazole derivatives producing selectively the 2- or 6-substituted nicotinic acids, while only the 5-substituted triazoles were obtained nuclei a variety of conditions

  DOI：

  10.1021/jo101223z

文献信息

• Regioselective Cross-Coupling Reactions of Boronic Acids with Dihalo Heterocycles
  作者：Ioannis N. Houpis、Renmao Liu、Yanfei Wu、Yukuan Yuan、Youchu Wang、Ulrike Nettekoven

  DOI：10.1021/jo101223z

  日期：2010.10.15

  The carboxylic acid anion moiety have been used as a tunable directing group in the cross-coupling reaction of 2 6-dichloronicotinic acid and 2,5-dibronio-1,2,4-triazole derivatives producing selectively the 2- or 6-substituted nicotinic acids, while only the 5-substituted triazoles were obtained nuclei a variety of conditions