(5-氧代-1-苯基-2,5-二氢-1H-吡唑-3-基)乙酸甲酯 | 105041-27-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (5-氧代-1-苯基-2,5-二氢-1H-吡唑-3-基)乙酸甲酯
• 英文名称: (5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-acetic acid methyl ester
• 英文别名: (5-Oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)-essigsaeure-methylester；methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate；methyl 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetate
• CAS: 105041-27-8
• 化学式: C₁₂H₁₂N₂O₃
• mdl: MFCD03488906
• 分子量: 232.239
• InChiKey: JZDMZJKOTLJYSI-UHFFFAOYSA-N

物化性质

• 熔点：
  142-143 °C
• 沸点：
  352.1±44.0 °C(Predicted)
• 密度：
  1.253±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  3-吲哚甲醛 、 (5-氧代-1-苯基-2,5-二氢-1H-吡唑-3-基)乙酸甲酯 在 ammonium acetate 作用下， 以 溶剂黄146 为溶剂， 以65%的产率得到methyl 2-(4-((1H-indol-3-yl)methylene)-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)acetate
  参考文献：
  名称：

  Detour of prenostodione synthesis towards pyrazolones for antibacterial activity

  摘要：

  Our attempts to prepare indolyl acid (3), enroute to prenostodione (2), from phenyl-hydrazine following a reported procedure of Fischer-Indole synthesis rather lead to ethyl 2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol- 3-yl) acetate as a major product, which underwent facile condensation with aldehydes to provide the pyrazolones. Intrigued by the opportunity for the diversity oriented synthesis of substituted pyrazolones, we have developed a facile one pot approach for pyrazolones and screened for antibacterial activity and, herein, results are reported. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.03.123
• 作为产物：
  描述：

  Dimethyl 3-(phenylhydrazinylidene)pentanedioate 以76%的产率得到
  参考文献：
  名称：

  ONWUYALI, E. I.;SCHEINMANN, F., ISR. J. CHEM., 1985, 26, N 2, 163-165

  摘要：

  DOI：

文献信息

• Corsano et al., Annali di Chimica, 1958, vol. 48, p. 140,154
  作者：Corsano et al.

  DOI：——

  日期：——
• US4268438A
  申请人：——

  公开号：US4268438A

  公开（公告）日：1981-05-19
• Detour of prenostodione synthesis towards pyrazolones for antibacterial activity
  作者：Sivappa Rasapalli、Yingjun Fan、Menglong Yu、Christiaan Rees、John T. Harris、James A. Golen、Jerry P. Jasinski、Arnold L. Rheingold、Steven M. Kwasny、Timothy J. Opperman

  DOI：10.1016/j.bmcl.2013.03.123

  日期：2013.6

  Our attempts to prepare indolyl acid (3), enroute to prenostodione (2), from phenyl-hydrazine following a reported procedure of Fischer-Indole synthesis rather lead to ethyl 2-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol- 3-yl) acetate as a major product, which underwent facile condensation with aldehydes to provide the pyrazolones. Intrigued by the opportunity for the diversity oriented synthesis of substituted pyrazolones, we have developed a facile one pot approach for pyrazolones and screened for antibacterial activity and, herein, results are reported. Published by Elsevier Ltd.
• ONWUYALI, E. I.;SCHEINMANN, F., ISR. J. CHEM., 1985, 26, N 2, 163-165
  作者：ONWUYALI, E. I.、SCHEINMANN, F.

  DOI：——

  日期：——