hexyl (1S,2S)-2-fluorocyclopropane-1-carboxylate | 216872-25-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: hexyl (1S,2S)-2-fluorocyclopropane-1-carboxylate
• CAS: 216872-25-2
• 化学式: C₁₀H₁₇FO₂
• 分子量: 188.242
• InChiKey: CZZHDNWQANEAMJ-BDAKNGLRSA-N

物化性质

• 沸点：
  221.553±33.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.017±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  hexyl (1S,2S)-2-fluorocyclopropane-1-carboxylate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (1S,2S)-2-氟环丙烷羧酸
  参考文献：
  名称：

  Resolution of cis-2-fluorocyclopropanecarboxylic acid by a microbial enantioselective hydrolysis

  摘要：

  The important key intermediate of quinolone analogue synthesis, (1S,2S)-2-fluorocyclopropanecarboxylic acid, was prepared enantioselectively by a microbial resolution. One of the strains with the highest enzymatic specificity was selected from soil and when lyophilized cells were treated with corresponding ester, the remaining (IS,2S)-ester was obtained with high enantiomeric purity (98% e.e.). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(98)00321-8
• 作为产物：
  描述：

  (1R,2R)-2-Fluoro-cyclopropanecarboxylic acid hexyl ester 生成 hexyl (1S,2S)-2-fluorocyclopropane-1-carboxylate
  参考文献：
  名称：

  Resolution of cis-2-fluorocyclopropanecarboxylic acid by a microbial enantioselective hydrolysis

  摘要：

  The important key intermediate of quinolone analogue synthesis, (1S,2S)-2-fluorocyclopropanecarboxylic acid, was prepared enantioselectively by a microbial resolution. One of the strains with the highest enzymatic specificity was selected from soil and when lyophilized cells were treated with corresponding ester, the remaining (IS,2S)-ester was obtained with high enantiomeric purity (98% e.e.). (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(98)00321-8