5-(3-Acetyl-phenyl)-furan-2-carbaldehyde | 637728-09-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-(3-Acetyl-phenyl)-furan-2-carbaldehyde
• 英文别名: 5-(3-acetylphenyl)furan-2-carbaldehyde
• CAS: 637728-09-7
• 化学式: C₁₃H₁₀O₃
• mdl: MFCD02629522
• 分子量: 214.221
• InChiKey: RQSCNBSVFYFHNX-UHFFFAOYSA-N

物化性质

• 沸点：
  405.2±40.0 °C(Predicted)
• 密度：
  1.185±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.076
• 拓扑面积：
  47.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(4,5-二氢-3-甲基-5-氧代-1H-吡唑-1-基)苯甲酸 、 5-(3-Acetyl-phenyl)-furan-2-carbaldehyde 在 sodium acetate 、 溶剂黄146 作用下， 反应 3.0h， 生成 3-[4-[[5-(3-Acetylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
  参考文献：
  名称：

  Discovery of new Gram-negative antivirulence drugs: Structure and properties of novel E. coli WaaC inhibitors

  摘要：

  Heptosyltransferases such as WaaC represent promising and attractive targets for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms. We report herein our approach to the identification of the first micromolar inhibitors of WaaC and the preliminary SAR generated from this family of 2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-ones identified by virtual screening. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.117
• 作为产物：
  描述：

  5-溴-2-呋喃甲醛 、 3-乙酰基苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 甲醇 、 水 、 甲苯 为溶剂， 反应 3.0h， 生成 5-(3-Acetyl-phenyl)-furan-2-carbaldehyde
  参考文献：
  名称：

  Discovery of new Gram-negative antivirulence drugs: Structure and properties of novel E. coli WaaC inhibitors

  摘要：

  Heptosyltransferases such as WaaC represent promising and attractive targets for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms. We report herein our approach to the identification of the first micromolar inhibitors of WaaC and the preliminary SAR generated from this family of 2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-ones identified by virtual screening. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.117

文献信息

• Discovery of new Gram-negative antivirulence drugs: Structure and properties of novel E. coli WaaC inhibitors
  作者：F. Moreau、N. Desroy、J.M. Genevard、V. Vongsouthi、V. Gerusz、G. Le Fralliec、C. Oliveira、S. Floquet、A. Denis、S. Escaich、K. Wolf、M. Busemann、A. Aschenbrenner

  DOI：10.1016/j.bmcl.2008.05.117

  日期：2008.7

  Heptosyltransferases such as WaaC represent promising and attractive targets for the discovery of new Gram-negative antibacterial drugs based on antivirulence mechanisms. We report herein our approach to the identification of the first micromolar inhibitors of WaaC and the preliminary SAR generated from this family of 2-aryl-5-methyl-4-(5-aryl-furan-2-yl-methylene)-2,4-dihydro-pyrazol-3-ones identified by virtual screening. (c) 2008 Elsevier Ltd. All rights reserved.