| 1238394-85-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1238394-85-8
• 化学式: C₉H₁₀F₃NO₂
• 分子量: 221.179
• InChiKey: PYLJGOXLLPFQRN-UHFFFAOYSA-N

物化性质

• 沸点：
  286.324±40.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.295±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.86
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  42.35
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 甲基磺酰氯 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以94%的产率得到2,2,2-trifluoro-1-(5-methoxypyridin-2-yl)-1-methylethyl methanesulfonate
  参考文献：
  名称：

  Discovery of Oxazolobenzimidazoles as Positive Allosteric Modulators for the mGluR2 Receptor

  摘要：

  Novel oxazolobenzimidazoles are described as potent and selective positive allosteric modulators of the metabotropic glutamate receptor 2. The discovery of this class and optimization of its physicial and pharmacokinetic properties led to the identification of potent and orally bioavailable compounds (20 and 21) as advanced leads. Compound 20 (TBPCOB) was shown to have robust activity in a PCP-induced hyperlocomotion model in rat, an assay responsive to clinical antipsychotic treatments for schizophrenia.

  DOI：

  10.1021/ml100115a
• 作为产物：
  描述：

  (三氟甲基)三甲基硅烷 、 1-(5-甲氧基-2-吡啶)乙酮 在 lithium acetate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以86%的产率得到
  参考文献：
  名称：

  Discovery of Oxazolobenzimidazoles as Positive Allosteric Modulators for the mGluR2 Receptor

  摘要：

  Novel oxazolobenzimidazoles are described as potent and selective positive allosteric modulators of the metabotropic glutamate receptor 2. The discovery of this class and optimization of its physicial and pharmacokinetic properties led to the identification of potent and orally bioavailable compounds (20 and 21) as advanced leads. Compound 20 (TBPCOB) was shown to have robust activity in a PCP-induced hyperlocomotion model in rat, an assay responsive to clinical antipsychotic treatments for schizophrenia.

  DOI：

  10.1021/ml100115a