4-(4-fluorobenzoyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile | 1370643-21-2

• 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: 4-(4-fluorobenzoyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile
• CAS: 1370643-21-2
• 化学式: C₂₁H₂₄FNO₂Si
• 分子量: 369.511
• InChiKey: QNGJWINTEVEQCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.45
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.09
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-(4-fluorobenzoyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 3.5h， 生成 、
  参考文献：
  名称：

  Process Development of Citalopram/Escitalopram Oxalate: Isolation and Synthesis of Novel Impurities

  摘要：

  During process optimization of Escitalopram oxalate novel impurities, 6 and 7 were observed, which were isolated and characterized, and the proposed structure was confirmed by chemical synthesis. Investigation of the cause of impurities formation improved the yield and purity of the drug product during the bulk API synthesis.

  DOI：

  10.1021/op300039c
• 作为产物：
  描述：

  5-氰基苯酞 在 咪唑 、 magnesium 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 4-(4-fluorobenzoyl)-3-(tert-butyldimethylsiloxymethyl)benzonitrile
  参考文献：
  名称：

  Process Development of Citalopram/Escitalopram Oxalate: Isolation and Synthesis of Novel Impurities

  摘要：

  During process optimization of Escitalopram oxalate novel impurities, 6 and 7 were observed, which were isolated and characterized, and the proposed structure was confirmed by chemical synthesis. Investigation of the cause of impurities formation improved the yield and purity of the drug product during the bulk API synthesis.

  DOI：

  10.1021/op300039c