2,5-二氟苯甲酰基乙腈 | 71682-96-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2,5-二氟苯甲酰基乙腈
• 中文别名: 2',5'-二氟苯甲酰基乙腈
• 英文名称: 3-(2,5-difluorophenyl)-3-oxopropanenitrile
• CAS: 71682-96-7
• 化学式: C₉H₅F₂NO
• 分子量: 181.142
• InChiKey: MRKQEVHBBWQIAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2926909090

反应信息

• 作为反应物：
  描述：

  2,5-二氟苯甲酰基乙腈 在 sodium hydroxide 、 sodium hydride 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成
  参考文献：
  名称：

  3-Substituted-(5-arylfuran-2-ylcarbonyl)guanidines as NHE-1 inhibitors

  摘要：

  The C-3 substituents effect on NHE-1 inhibitory activity of (5-arylfuran-2-ylcarbonyl)guanidines, previously identified as potent NHE-1 inhibitors, was investigated. The introduction of amine or alkyl groups at the 3-position of the furan ring, next to the acylguanidine moiety, remarkably improves NHE-1 inhibitory potency. Especially the important finding is that 5-(2,5-dichloro)phenyl and 5-(2-methoxy-5-chloro)phenyl derivatives exhibit high NHE-1 inhibitory activities (IC50 < 0.02 microM) that match those of 3-unsubstituted derivatives.

  DOI：

  10.1016/j.bmcl.2006.12.012
• 作为产物：
  描述：

  2,5-二氟苯乙酮 在 溴 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 生成 2,5-二氟苯甲酰基乙腈
  参考文献：
  名称：

  3-Substituted-(5-arylfuran-2-ylcarbonyl)guanidines as NHE-1 inhibitors

  摘要：

  The C-3 substituents effect on NHE-1 inhibitory activity of (5-arylfuran-2-ylcarbonyl)guanidines, previously identified as potent NHE-1 inhibitors, was investigated. The introduction of amine or alkyl groups at the 3-position of the furan ring, next to the acylguanidine moiety, remarkably improves NHE-1 inhibitory potency. Especially the important finding is that 5-(2,5-dichloro)phenyl and 5-(2-methoxy-5-chloro)phenyl derivatives exhibit high NHE-1 inhibitory activities (IC50 < 0.02 microM) that match those of 3-unsubstituted derivatives.

  DOI：

  10.1016/j.bmcl.2006.12.012

文献信息

• [EN] PYRAZOLOPYRIDINE DERIVATIVES AS ANTICANCER AGENT<br/>[FR] DÉRIVÉS DE PYRAZOLOPYRIDINE COMME AGENT ANTICANCER
  申请人：PF MEDICAMENT

  公开号：WO2011045344A1

  公开（公告）日：2011-04-21

  The present invention concerns compounds of following general formula (I): (Formula I) and their pharmaceutically acceptable salts, their method of preparation and their uses, notably as anticancer agent.

  本发明涉及具有以下通式(I)的化合物：(公式I)以及它们的药用可接受盐、它们的制备方法及其用途，尤其是作为抗癌剂。
• Potential antiarthritic agents. 2. Benzoylacetonitriles and .beta.-aminocinnamonitriles
  作者：David N. Ridge、J. William Hanifin、Linda A. Harten、Bernard D. Johnson、Judith Menschik、Gabriela Nicolau、Adolph E. Sloboda、Doris E. Watts

  DOI：10.1021/jm00197a020

  日期：1979.11

  Benzoylacetonitrile and beta-aminocinnamonitrile are shown to possess potent antiinflammatory activity in the rat adjuvant arthritis model. In a series of phenyl-substituted analogues, only o-, m-, and p-fluorobenzoylacetonitrile and m- and p-fluoro-beta-aminocinnamonitrile retained activity. Additionally, beta-amino-2- and beta-amino-3-thiopheneacrylonitrile and beta-oxo-2- and beta-oxo-3-thiophenepropionitrile

  在大鼠佐剂性关节炎模型中，苯甲酰乙腈和β-氨基肉桂腈显示出有效的抗炎活性。在一系列苯基取代的类似物中，仅邻，间和对氟苯甲酰基乙腈以及间和对氟β-氨基肉桂腈保留了活性。另外，β-氨基-2-和β-氨基-3-噻吩丙烯腈以及β-氧代-2-和β-氧代-3-噻吩丙腈表现出相似的活性。不认为这些试剂通过前列腺素合成酶抑制起作用。还描述了苯甲酰基乙腈的代谢特征。
• Cis-2-benzoyl-3-hydroxy-2-alkenonitriles as anti-inflammatory agents
  申请人：American Cyanamid Company

  公开号：US04173650A1

  公开（公告）日：1979-11-06

  This disclosure describes new compounds and compositions of matter useful as anti-inflammatory agents and as inhibitors of the progressive joint deterioration characteristic of arthritic disease and the methods of meliorating inflammation and of inhibiting joint deterioration in mammals therewith, the novel active ingredients of said compositions of matter being certain substituted cis-2-benozyl-3-hydroxy-2-alkenonitriles and/or the pharmacologically acceptable cationic salts thereof.

  本公开说明了新化合物和物质组成，可用作抗炎剂和关节炎疾病特有的渐进性关节退化的抑制剂，以及使用这些化合物和物质组成治疗哺乳动物的炎症和抑制关节退化的方法，所述物质组成的新活性成分为某些取代的顺式-2-苯甲酰基-3-羟基-2-烯丙腈和/或其药理学上可接受的阳离子盐。
• PYRAZOLOPYRIDINE DERIVATIVES AS ANTICANCER AGENT
  申请人：Bedjeguelal Karim

  公开号：US20120245170A1

  公开（公告）日：2012-09-27

  The present invention concerns compounds of following general formula (I): (Formula I) and their pharmaceutically acceptable salts, their method of preparation and their uses, notably as anticancer agent.

  本发明涉及以下一般式(I)的化合物：(I)及其药学上可接受的盐，其制备方法以及它们的用途，尤其是作为抗癌剂。
• Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity
  作者：Paul T. Marcyk、Emmanuelle V. LeBlanc、Douglas A. Kuntz、Alice Xue、Francisco Ortiz、Richard Trilles、Stephen Bengtson、Tristan M. G. Kenney、David S. Huang、Nicole Robbins、Noelle S. Williams、Damian J. Krysan、Gilbert G. Privé、Luke Whitesell、Leah E. Cowen、Lauren E. Brown

  DOI：10.1021/acs.jmedchem.0c01777

  日期：2021.1.28