methyl 3-methyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate | 331991-60-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl 3-methyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate
• 英文别名: Methyl 4-(3,5-dimethylpyrazol-1-yl)-3-methyl-4-oxobutanoate
• CAS: 331991-60-7
• 化学式: C₁₁H₁₆N₂O₃
• 分子量: 224.26
• InChiKey: LTRPSQQFJDMSCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  61.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  phenylmagnesium bromide 、 methyl 3-methyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate 以 乙醚 为溶剂， 反应 1.0h， 以53%的产率得到methyl 3-methyl-4-oxo-4-phenylbutanoate
  参考文献：
  名称：

  Preparation of β-Substituted γ-Keto Esters by the Grignard Reaction on N-Acylpyrazoles

  摘要：

  Various gamma -keto esters were prepared by either the alcoholysis of N-(4-oxoalkcanoyl)pyrazoles or the Grignard replacement of pyrazole moiety of 4-(N-pyrazolyl)-4-oxoalkanoic esters. By using 3-phenyl-l-menthopyrazole as a chiral auxiliary, beta -substituted gamma -keto esters were enantioselectively obtained.

  DOI：

  10.3987/com-00-s(i)37
• 作为产物：
  描述：

  3,5-二甲基吡唑 在 三乙胺 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 methyl 3-methyl-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate
  参考文献：
  名称：

  Preparation of β-Substituted γ-Keto Esters by the Grignard Reaction on N-Acylpyrazoles

  摘要：

  Various gamma -keto esters were prepared by either the alcoholysis of N-(4-oxoalkcanoyl)pyrazoles or the Grignard replacement of pyrazole moiety of 4-(N-pyrazolyl)-4-oxoalkanoic esters. By using 3-phenyl-l-menthopyrazole as a chiral auxiliary, beta -substituted gamma -keto esters were enantioselectively obtained.

  DOI：

  10.3987/com-00-s(i)37

文献信息

• Preparation of β-Substituted γ-Keto Esters by the Grignard Reaction on N-Acylpyrazoles
  作者：Choji Kashima、Yoshie Shirahata、Yoshihiro Tsukamoto

  DOI：10.3987/com-00-s(i)37

  日期：——

  Various gamma -keto esters were prepared by either the alcoholysis of N-(4-oxoalkcanoyl)pyrazoles or the Grignard replacement of pyrazole moiety of 4-(N-pyrazolyl)-4-oxoalkanoic esters. By using 3-phenyl-l-menthopyrazole as a chiral auxiliary, beta -substituted gamma -keto esters were enantioselectively obtained.