Methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate | 1042685-80-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: Methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
• CAS: 1042685-80-2
• 化学式: C₁₀H₇F₃O₂
• 分子量: 216.16
• InChiKey: AHJOXCCWHQXOFZ-UHFFFAOYSA-N

物化性质

• 沸点：
  244.5±35.0 °C(Predicted)
• 密度：
  1.325±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate 在 盐酸 、 platinum(IV) oxide 、 氢气 、 sodium methylate 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis and biological evaluation of novel aminomethyl-piperidones based DPP-IV inhibitors

  摘要：

  A series of novel aminomethyl-piperidones were designed and evaluated as potential DPP-IV inhibitors. Optimized analogue 12v ((4S, 5S)-5-(aminomethyl)-1-(2-(benzo[d][1,3] dioxol-5-yl) ethyl)-4-(2,5-difluorophenyl) piperidin-2-one) showed excellent in vitro potency and selectivity for DPP-IV over other serine proteases. The lead compound 12v showed potent and long acting antihyperglycemic effects (in vivo), along with improved pharmacokinetic profile. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.009
• 作为产物：
  描述：

  膦酰基乙酸甲酯二乙酯 、 2,4,5-三氟苯甲醛 在 sodium carbonate 作用下， 以 乙醇 为溶剂， 生成 Methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
  参考文献：
  名称：

  Design, synthesis and biological evaluation of novel aminomethyl-piperidones based DPP-IV inhibitors

  摘要：

  A series of novel aminomethyl-piperidones were designed and evaluated as potential DPP-IV inhibitors. Optimized analogue 12v ((4S, 5S)-5-(aminomethyl)-1-(2-(benzo[d][1,3] dioxol-5-yl) ethyl)-4-(2,5-difluorophenyl) piperidin-2-one) showed excellent in vitro potency and selectivity for DPP-IV over other serine proteases. The lead compound 12v showed potent and long acting antihyperglycemic effects (in vivo), along with improved pharmacokinetic profile. (c) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.009