2-(4-chlorobenzoyl)-3-phenylbut-2-enenitrile | 1146188-52-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 2-(4-chlorobenzoyl)-3-phenylbut-2-enenitrile
• CAS: 1146188-52-4
• 化学式: C₁₇H₁₂ClNO
• 分子量: 281.741
• InChiKey: BXDVLERUADUWIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(4-chlorobenzoyl)-3-phenylbut-2-enenitrile 在 sulfur 、 二乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 (2-amino-4-phenylthiophen-3-yl)(4-chlorophenyl)methanone
  参考文献：
  名称：

  Allosteric Modulators of the Adenosine A₁ Receptor: Synthesis and Pharmacological Evaluation of 4-Substituted 2-Amino-3-benzoylthiophenes

  摘要：

  A series of 4-substituted 2-amino-3-benzoylthiophenes was screened using a functional assay of A A(1)AR-mediated phosphorylation of ERK 1/2 in intact CHO cells to identify both potential agonistic effects as well the ability to allosterically modulate the activity of the orthosteric agonist, R-PIA. More detailed concentration-response experiments were subsequently performed on two compounds (9a and 9o) utilizing both the ERK 1/2 assay as well as a second assay of [S-35]GTP gamma S binding to activated G proteins.

  DOI：

  10.1021/jm9002582

文献信息

• N-Heterocyclic Carbene-Catalyzed Convenient Benzonitrile Assembly
  作者：Qianfa Jia、Jian Wang

  DOI：10.1021/acs.orglett.6b00844

  日期：2016.5.6

  The benzonitrile unit is widely found in natural products, pharmaceuticals, and agrochemicals. Synthesis of benzonitriles has received considerable interests from the chemical community over the last few decades. Present synthetic protocols mainly rely on the pre-existing benzene core to install a cyano moiety. A new NHC-catalyzed [4 + 2]-benzannulation protocol is reported to assemble the benzonitrile

  苯甲腈单元广泛用于天然产品，药品和农用化学品中。在过去的几十年中，苯甲腈的合成已引起化学界的广泛关注。当前的合成方案主要依赖于预先存在的苯核来安装氰基部分。据报道，一种新的NHC催化的[4 + 2]苯甲酰化方案可组装苄腈框架。