Methyl 2,2-dimethyl-3-oxo-3-pyridin-4-ylpropanoate | 108818-71-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Methyl 2,2-dimethyl-3-oxo-3-pyridin-4-ylpropanoate
• CAS: 108818-71-9
• 化学式: C₁₁H₁₃NO₃
• 分子量: 207.229
• InChiKey: LECWIRVZYXZXRH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 2,2-dimethyl-3-oxo-3-pyridin-4-ylpropanoate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以34%的产率得到4,4-Dimethyl-5-pyridin-4-yl-2,4-dihydro-pyrazol-3-one
  参考文献：
  名称：

  Cardiotonic agents. 6. Synthesis and inotropic activity of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones: ring-contracted analogs of imazodan (CI-914)

  摘要：

  A series of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones was synthesized and evaluated for positive inotropic activity. Only compounds with two small alkyl groups at C-4 showed significant activity. The structure-activity relationships for optimal inotropic activity are presented and compared with those of the 4,5-dihydro-3(2H)-pyridazinone series. The phosphodiesterase inhibitory activity is also reported and correlated with the substitution pattern at C-4 in the pyrazolone ring.

  DOI：

  10.1021/jm00393a007
• 作为产物：
  描述：

  3-(4-吡啶基)-3-氧代丙酸甲酯 、 碘甲烷 在 sodium hydride 作用下， 生成 Methyl 2,2-dimethyl-3-oxo-3-pyridin-4-ylpropanoate
  参考文献：
  名称：

  Cardiotonic agents. 6. Synthesis and inotropic activity of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones: ring-contracted analogs of imazodan (CI-914)

  摘要：

  A series of 2,4-dihydro-5-[4-(1H-imidazol-1-yl)phenyl]-3H-pyrazol-3-ones was synthesized and evaluated for positive inotropic activity. Only compounds with two small alkyl groups at C-4 showed significant activity. The structure-activity relationships for optimal inotropic activity are presented and compared with those of the 4,5-dihydro-3(2H)-pyridazinone series. The phosphodiesterase inhibitory activity is also reported and correlated with the substitution pattern at C-4 in the pyrazolone ring.

  DOI：

  10.1021/jm00393a007