1H-Pyrrole-2-carboxylic acid, 1-[2-(4-methylphenyl)-2-oxoethyl]-, methylester | 903526-40-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1H-Pyrrole-2-carboxylic acid, 1-[2-(4-methylphenyl)-2-oxoethyl]-, methylester
• 英文别名: methyl 1-(2-oxo-2-p-tolylethyl)-1H-pyrrole-2-carboxylate
• CAS: 903526-40-9
• 化学式: C₁₅H₁₅NO₃
• 分子量: 257.289
• InChiKey: LEAISJNPHPEXDU-UHFFFAOYSA-N

物化性质

• 沸点：
  411.9±30.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.47
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.3
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1H-Pyrrole-2-carboxylic acid, 1-[2-(4-methylphenyl)-2-oxoethyl]-, methylester 以 乙醇 、 二氯甲烷 为溶剂， 生成 N-(2-(1-oxo-3-(p-tolyl)pyrrolo[1,2-a]pyrazin-2(1H)-yl)ethyl)acetamide
  参考文献：
  名称：

  Synthesis and biological evaluation of new pyrrolopyrazinone compounds as potential antitumor agents

  摘要：

  A series of pyrrolo[1,2-a]pyrazinone compounds (5a-9f) were synthesized, and their cytotoxic activity against SKOV-3, A549, HeLa cells in vitro were evaluated by the MU method. Some of the compounds showed potential antitumor activity against three tumor cell lines. Among them, compounds 9c and 9d showed the most potent cytotoxic activity. The preliminary mechanism of action was discussed. (C) 2013 Hong-Rui Song and Wei Shi. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.04.020
• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 在 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 1H-Pyrrole-2-carboxylic acid, 1-[2-(4-methylphenyl)-2-oxoethyl]-, methylester
  参考文献：
  名称：

  Synthesis and biological evaluation of new pyrrolopyrazinone compounds as potential antitumor agents

  摘要：

  A series of pyrrolo[1,2-a]pyrazinone compounds (5a-9f) were synthesized, and their cytotoxic activity against SKOV-3, A549, HeLa cells in vitro were evaluated by the MU method. Some of the compounds showed potential antitumor activity against three tumor cell lines. Among them, compounds 9c and 9d showed the most potent cytotoxic activity. The preliminary mechanism of action was discussed. (C) 2013 Hong-Rui Song and Wei Shi. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.04.020