2-{5-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxazol-4-yl}acetic acid | 1225846-93-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-{5-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxazol-4-yl}acetic acid
• 英文别名: 2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]acetic acid
• CAS: 1225846-93-4
• 化学式: C₁₅H₁₇NO₃
• 分子量: 259.305
• InChiKey: PZJDIYIRHMJGRL-UHFFFAOYSA-N

物化性质

• 沸点：
  423.3±47.0 °C(Predicted)
• 密度：
  1.154±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-{5-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxazol-4-yl}acetic acid 在 硼烷四氢呋喃络合物 、 甲醇 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 生成 2-[2-(4-isopropylphenyl)-5-methyloxazol-4-yl]ethanol
  参考文献：
  名称：

  Aleglitazar, a new, potent, and balanced dual PPARα/γ agonist for the treatment of type II diabetes

  摘要：

  Design, synthesis, and SAR of novel alpha-alkoxy-beta-arylpropionic acids as potent and balanced PPARalphagamma coagonists are described. One representative thereof, Aleglitazar ((S)-2Aa), was chosen for clinical development. Its X-ray structure in complex with both receptors as well as its high efficacy in animal models of T2D and dyslipidemia are also presented.

  DOI：

  10.1016/j.bmcl.2009.03.036
• 作为产物：
  描述：

  2-[5-Methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]acetonitrile 在 水 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 14.0h， 生成 2-{5-Methyl-2-[4-(propan-2-yl)phenyl]-1,3-oxazol-4-yl}acetic acid
  参考文献：
  名称：

  Aleglitazar, a new, potent, and balanced dual PPARα/γ agonist for the treatment of type II diabetes

  摘要：

  Design, synthesis, and SAR of novel alpha-alkoxy-beta-arylpropionic acids as potent and balanced PPARalphagamma coagonists are described. One representative thereof, Aleglitazar ((S)-2Aa), was chosen for clinical development. Its X-ray structure in complex with both receptors as well as its high efficacy in animal models of T2D and dyslipidemia are also presented.

  DOI：

  10.1016/j.bmcl.2009.03.036