2,5-difluoro-β-methyl-β-nitrovinylbenzene

• 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: 2,5-difluoro-β-methyl-β-nitrovinylbenzene
• 英文别名: 1-(2,5-difluorophenyl)-2-nitropropene；1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
• 化学式: C₉H₇F₂NO₂
• 分子量: 199.157
• InChiKey: IEJLYPNEPQXFCV-GQCTYLIASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,5-difluoro-β-methyl-β-nitrovinylbenzene 在 sodium tetrahydroborate 、 三氟化硼乙醚 作用下， 以 四氢呋喃 为溶剂， 反应 5.5h， 生成 1-(2,5-difluorophenyl)-2-aminopropane
  参考文献：
  名称：

  The role of lipophilicity in determining binding affinity and functional activity for 5-HT2A receptor ligands

  摘要：

  The lipophilicity of a set of 5-HT2A ligands was determined using immobilized-artificial-membrane chromatography, a method that generates values well correlated with octanol-water partition coefficients. For agonists, a highly significant linear correlation was observed between binding affinity and lipophilicity. For ligands exhibiting partial agonist or antagonist properties, the lipophilicity was consistently higher than would be expected for an agonist of comparable affinity. The results suggest a possible method for distinguishing agonists from antagonists in high-throughput screening when a direct assay for functional activity is either unavailable or impractical. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.02.033
• 作为产物：
  描述：

  硝基乙烷 、 2,5-二氟苯甲醛 在 ammonium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 3.0h， 以62%的产率得到2,5-difluoro-β-methyl-β-nitrovinylbenzene
  参考文献：
  名称：

  某些氟化硝基烯烃的合成

  摘要：

  描述了通过醛醇缩合从氟化苯甲醛合成氟化硝基烯烃。

  DOI：

  10.1016/0022-1139(93)02969-l

文献信息

• Synthesis of some fluorinated nitro-olefins
  作者：R. Jacobo、A. Cota、E. Rogel、J.D. Garcia、I.A. Rivero、L.H. Hellberg、R. Somanathan

  DOI：10.1016/0022-1139(93)02969-l

  日期：1994.6

  The synthesis of fluorinated nitro-olefins from fluorinated benzaldehydes by aldol condensation is described.

  描述了通过醛醇缩合从氟化苯甲醛合成氟化硝基烯烃。
• TYROSINE KINASE INHIBITORS
  申请人：GREGOR Vlad Edward

  公开号：US20120065233A1

  公开（公告）日：2012-03-15

  The present disclosure relates to the field of tyrosine kinase enzyme inhibition, in particular anaplastic lymphoma kinase (ALK) inhibition using novel small molecules. Provided are compounds capable to modulate ALK activity, compositions that comprise the compounds, and methods of using the compounds for the treatment or prevention of diseases or conditions that are characterized by ALK activity or expression.

  本公开涉及酪氨酸激酶酶抑制领域，特别是使用新型小分子抑制间变性淋巴瘤激酶（ALK）的抑制。提供了能够调节ALK活性的化合物、包含这些化合物的组合物以及使用这些化合物治疗或预防由ALK活性或表达特征的疾病或病症的方法。
• US8822500B2
  申请人：——

  公开号：US8822500B2

  公开（公告）日：2014-09-02
• US9273055B2
  申请人：——

  公开号：US9273055B2

  公开（公告）日：2016-03-01
• [EN] TYROSINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DES TYROSINES KINASES
  申请人：GTX INC

  公开号：WO2012037155A2

  公开（公告）日：2012-03-22

  The present disclosure relates to the field of tyrosine kinase enzyme inhibition, in particular anaplastic lymphoma kinase (ALK) inhibition using novel small molecules. Provided are compounds capable to modulate ALK activity, compositions that comprise the compounds, and methods of using the compounds for the treatment or prevention of diseases or conditions that are characterized by ALK activity or expression.