1-(2',4'-bis(trifluoromethyl)biphenyl-4-yl)-6-hydroxyhexan-1-one | 1253045-26-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2',4'-bis(trifluoromethyl)biphenyl-4-yl)-6-hydroxyhexan-1-one
• 英文别名: 1-[4-[2,4-Bis(trifluoromethyl)phenyl]phenyl]-6-hydroxyhexan-1-one
• CAS: 1253045-26-9
• 化学式: C₂₀H₁₈F₆O₂
• 分子量: 404.352
• InChiKey: HVIBBAUXKFCMME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2,4-双三氟甲基苯硼酸 、 1-(4-bromophenyl)-6-hydroxyhexan-1-one 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙醇 、 水 、 甲苯 为溶剂， 反应 3.0h， 生成 1-(2',4'-bis(trifluoromethyl)biphenyl-4-yl)-6-hydroxyhexan-1-one
  参考文献：
  名称：

  Discovery of biphenylketones as dual modulators of inflammation and bone loss

  摘要：

  Biphenylketones were identified as novel inhibitors of NF kappa B activation. Structure-activity studies led to the identification of compound 4c, which had good potency against osteoclasts (IC(50) = 0.8 mu M), showed oral activity, and was able to completely prevent inflammation and bone loss in vivo. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.055

文献信息

• Discovery of biphenylketones as dual modulators of inflammation and bone loss
  作者：Iain R. Greig、Emmanuel Coste、Stuart H. Ralston、Rob J. van’t Hof

  DOI：10.1016/j.bmcl.2010.07.055

  日期：2010.9

  Biphenylketones were identified as novel inhibitors of NF kappa B activation. Structure-activity studies led to the identification of compound 4c, which had good potency against osteoclasts (IC(50) = 0.8 mu M), showed oral activity, and was able to completely prevent inflammation and bone loss in vivo. (C) 2010 Elsevier Ltd. All rights reserved.