2-(3,4-Difluorophenyl)-3-methylcyclopent-2-en-1-one | 1611491-00-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(3,4-Difluorophenyl)-3-methylcyclopent-2-en-1-one
• CAS: 1611491-00-9
• 化学式: C₁₂H₁₀F₂O
• 分子量: 208.208
• InChiKey: SGCUXBXPIHULFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3,4-Difluorophenyl)-3-methylcyclopent-2-en-1-one 在 吡啶 、 盐酸羟胺 作用下， 生成 2-(3,4-difluorophenyl)-3-methyl-2-cyclopenten-1-one oxime
  参考文献：
  名称：

  Synthesis and structure–activity relationship of cyclopentenone oximes as novel inhibitors of the production of tumor necrosis factor-α

  摘要：

  3-Alkyl-2-aryl-2-cyclopenten-1-one oxime derivatives (1) were studied as a novel class of inhibitors of tumor necrosis factor alpha (TNF-alpha) with regard to synthesis and in vitro SAR inhibition of TNF-alpha. The in vitro IC50 values of these compounds in rat and human peripheral blood mononuclear cells were at the sub-micromolar level. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.115
• 作为产物：
  描述：

  3-甲基-2-环戊烯-1-酮 在 吡啶 、 四(三苯基膦)钯 、 碘 、 sodium carbonate 作用下， 以 四氯化碳 、 乙醇 、 甲苯 为溶剂， 生成 2-(3,4-Difluorophenyl)-3-methylcyclopent-2-en-1-one
  参考文献：
  名称：

  Synthesis and structure–activity relationship of cyclopentenone oximes as novel inhibitors of the production of tumor necrosis factor-α

  摘要：

  3-Alkyl-2-aryl-2-cyclopenten-1-one oxime derivatives (1) were studied as a novel class of inhibitors of tumor necrosis factor alpha (TNF-alpha) with regard to synthesis and in vitro SAR inhibition of TNF-alpha. The in vitro IC50 values of these compounds in rat and human peripheral blood mononuclear cells were at the sub-micromolar level. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.115

文献信息

• 2-CYCLOPENTEN-1-ONE OXIME DERIVATIVES INHIBITING PRODUCTION OF TNF-ALPHA
  申请人：Amorepacific Corporation

  公开号：EP1841729B1

  公开（公告）日：2011-01-12
• Synthesis and structure–activity relationship of cyclopentenone oximes as novel inhibitors of the production of tumor necrosis factor-α
  作者：Yeonjoon Kim、Yong Deog Hong、Yung Hyup Joo、Byung Young Woo、Sun-Young Kim、Hyun Ju Koh、Miyoung Park、Kyoung Hee Byoun、Song Seok Shin

  DOI：10.1016/j.bmcl.2014.04.115

  日期：2014.7

  3-Alkyl-2-aryl-2-cyclopenten-1-one oxime derivatives (1) were studied as a novel class of inhibitors of tumor necrosis factor alpha (TNF-alpha) with regard to synthesis and in vitro SAR inhibition of TNF-alpha. The in vitro IC50 values of these compounds in rat and human peripheral blood mononuclear cells were at the sub-micromolar level. (C) 2014 Elsevier Ltd. All rights reserved.