2-甲基-3-(5-甲基-吡唑-1-基)-丙酸 | 1013936-87-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-甲基-3-(5-甲基-吡唑-1-基)-丙酸
• 英文名称: α-methyl-β-(5-methylpyrazol-1-yl)propionic acid
• 英文别名: 2-methyl-3-[5-methylpyrazol-1-yl]propionic acid；2-Methyl-3-(5-methyl-pyrazol-1-YL)-propionic acid；2-methyl-3-(5-methylpyrazol-1-yl)propanoic acid
• CAS: 1013936-87-2
• 化学式: C₈H₁₂N₂O₂
• 分子量: 168.195
• InChiKey: NUSRGUFJUPNVPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  2-甲基-3-(5-甲基-吡唑-1-基)-丙酸 、 乙酸乙烯酯 在 mercury(II) diacetate 、 对苯二酚 、 三氟乙酸 作用下， 反应 20.0h， 以40%的产率得到vinyl 2-methyl-3-(5-methylpyrazol-1-yl)propionate
  参考文献：
  名称：

  Synthesis of α-methyl-β-(3-methylpyrazol-1-yl)-and α-methyl-β-(5-methylpyrazol-1-yl)propionic acids and their esterification with vinyl acetate

  摘要：

  alpha-Methyl-beta-(3-methylpyrazol-1-yl)- and alpha-methyl-beta-(5-methylpyrazol-1-yl)propionic acids were synthesized by reaction of 3(5)-methylpyrazole with methyl methacrylate, followed by separation of the resulting isomeric esters and their hydrolysis. Esterification of the title acids was performed via vinyl exchange reaction with vinyl acetate in the catalytic system mercury acetate-trifluoroacetic acid.

  DOI：

  10.1134/s107036320702017x
• 作为产物：
  描述：

  2-甲基-3-(5-甲基吡唑-1-基)丙酸甲酯 在 sodium hydroxide 作用下， 以 水 为溶剂， 以75%的产率得到2-甲基-3-(5-甲基-吡唑-1-基)-丙酸
  参考文献：
  名称：

  Synthesis of α-methyl-β-(3-methylpyrazol-1-yl)-and α-methyl-β-(5-methylpyrazol-1-yl)propionic acids and their esterification with vinyl acetate

  摘要：

  alpha-Methyl-beta-(3-methylpyrazol-1-yl)- and alpha-methyl-beta-(5-methylpyrazol-1-yl)propionic acids were synthesized by reaction of 3(5)-methylpyrazole with methyl methacrylate, followed by separation of the resulting isomeric esters and their hydrolysis. Esterification of the title acids was performed via vinyl exchange reaction with vinyl acetate in the catalytic system mercury acetate-trifluoroacetic acid.

  DOI：

  10.1134/s107036320702017x