1-(4-Bromo-3-methylphenyl)hex-5-en-1-one | 1253045-42-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-Bromo-3-methylphenyl)hex-5-en-1-one
• 英文别名: 1-(4-bromo-3-methylphenyl)hex-5-en-1-one
• CAS: 1253045-42-9
• 化学式: C₁₃H₁₅BrO
• 分子量: 267.166
• InChiKey: SXMMIKDJOANPLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-(4-Bromo-3-methylphenyl)hex-5-en-1-one 在 9-硼双环[3.3.1]壬烷 、 sodium perborate 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 生成 C₁₃H₁₇BrO₂
  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
• 作为产物：
  描述：

  5-溴-1-戊烯 、 4-溴-n-甲氧基-n,3-二甲基苯甲酰胺 在 magnesium 作用下， 以 四氢呋喃 为溶剂， 生成 1-(4-Bromo-3-methylphenyl)hex-5-en-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.