3-[2-(2-Phenylethenyl)phenyl]propanoic acid | 849245-91-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 3-[2-(2-Phenylethenyl)phenyl]propanoic acid
• CAS: 849245-91-6
• 化学式: C₁₇H₁₆O₂
• 分子量: 252.313
• InChiKey: ZPYHJCYHDDVKHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯乙烯 、 3-(2-溴苯基)丙酸 在 三乙醇胺 、 palladium diacetate 作用下， 反应 16.0h， 生成 3-[2-(2-Phenylethenyl)phenyl]propanoic acid
  参考文献：
  名称：

  Statistical DoE Approach to the Removal of Palladium from Active Pharmaceutical Ingredients (APIs) by Functionalized Silica Adsorbents

  摘要：

  The influence of four parameters (temperature, scavenging time, amount of scavenger, and concentration of palladium in the solution) on the efficiency of Pd removal from a cross-coupling reaction, using a commercially available Pd scavenger, SPM32, was studied. The DoE-based method employed yielded more information than is readily attainable from standard adsorption isotherms and kinetics experiments. The optimal regime of scavenging was identified; intuitive and nonintuitive effects of temperature, scavenging time, and scavenger amounts were highlighted; and a mathematical model quantifying predicted Pd removal from the synthetic intermediate was built.

  DOI：

  10.1021/op5000336