2,2,2-trichloro-1-[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]-1-ethanone | 338403-92-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2,2-trichloro-1-[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]-1-ethanone
• 英文别名: 2,2,2-trichloro-1-[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]ethanone
• CAS: 338403-92-2
• 化学式: C₁₄H₁₀Cl₃NO₂
• 分子量: 330.598
• InChiKey: WJXBBLVZJDSQMQ-UHFFFAOYSA-N

物化性质

• 熔点：
  149-151°C
• 沸点：
  451.7±45.0 °C(Predicted)
• 密度：
  1.450±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  49.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  2,2,2-trichloro-1-[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]-1-ethanone 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 4-(2-methylbenzoyl)-1H-pyrrole-2-carboxylic Acid
  参考文献：
  名称：

  The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38α MAP kinase

  摘要：

  A novel pyrrole-2-carboxamide series of p38 alpha inhibitors, discovered through the application of virtual screening, is presented. Following evaluation of activity, selectivity and developability properties of commercially available analogues, a synthesis program enabled rapid assessment of the series' suitability for further lead optimisation studies. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.011
• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 、 邻甲基苯甲酰氯 在 aluminum (III) chloride 作用下， 以 氯仿 为溶剂， 生成 2,2,2-trichloro-1-[4-(2-methylbenzoyl)-1H-pyrrol-2-yl]-1-ethanone
  参考文献：
  名称：

  The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38α MAP kinase

  摘要：

  A novel pyrrole-2-carboxamide series of p38 alpha inhibitors, discovered through the application of virtual screening, is presented. Following evaluation of activity, selectivity and developability properties of commercially available analogues, a synthesis program enabled rapid assessment of the series' suitability for further lead optimisation studies. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.011

文献信息

• The discovery and initial optimisation of pyrrole-2-carboxamides as inhibitors of p38α MAP kinase
  作者：Kenneth Down、Paul Bamborough、Catherine Alder、Amanda Campbell、John A. Christopher、Maria Gerelle、Steve Ludbrook、Dave Mallett、Geoff Mellor、David D. Miller、Rosannah Pearson、Keith Ray、Yemisi Solanke、Don Somers

  DOI：10.1016/j.bmcl.2010.05.011

  日期：2010.7

  A novel pyrrole-2-carboxamide series of p38 alpha inhibitors, discovered through the application of virtual screening, is presented. Following evaluation of activity, selectivity and developability properties of commercially available analogues, a synthesis program enabled rapid assessment of the series' suitability for further lead optimisation studies. (c) 2010 Elsevier Ltd. All rights reserved.