(R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid | 1563182-47-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: (R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid
• 英文别名: (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid
• CAS: 1563182-47-7
• 化学式: C₁₂H₁₂Cl₂O₂
• 分子量: 259.132
• InChiKey: SIROQCZRCVETCM-GFCCVEGCSA-N

物化性质

• 沸点：
  353.5±37.0 °C(Predicted)
• 密度：
  1.278±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid 在 sodium periodate 、 四氧化锇 作用下， 以 四氢呋喃 、 水 、 1,2-二氯乙烷 为溶剂， 反应 60.0h， 生成 (R)-2-(3,4-dichlorophenyl)-2-methyl-4-(1-methyl-2-oxospiro[indoline-3,4'-piperidine]-1'-yl)butanoic acid
  参考文献：
  名称：

  Design, Synthesis, and Optimization of Balanced Dual NK₁/NK₃Receptor Antagonists

  摘要：

  In connection with a program directed at potent and balanced dual NK1/NK3 receptor ligands, a focused exploration of an original class of peptidomimetic derivatives was performed. The rational design and molecular hybridization of a novel phenylalanine core series was achieved to maximize the in vitro affinity and antagonism at both human NK1 and NK3 receptors. This study led to the identification of a new potent dual NK1/NK3 antagonist with pK(i) values of 8.6 and 8.1, respectively.

  DOI：

  10.1021/ml400528y
• 作为产物：
  描述：

  2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid 在 盐酸 作用下， 以 水 、 乙酸乙酯 为溶剂， 生成 (R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoic acid
  参考文献：
  名称：

  Design, Synthesis, and Optimization of Balanced Dual NK₁/NK₃Receptor Antagonists

  摘要：

  In connection with a program directed at potent and balanced dual NK1/NK3 receptor ligands, a focused exploration of an original class of peptidomimetic derivatives was performed. The rational design and molecular hybridization of a novel phenylalanine core series was achieved to maximize the in vitro affinity and antagonism at both human NK1 and NK3 receptors. This study led to the identification of a new potent dual NK1/NK3 antagonist with pK(i) values of 8.6 and 8.1, respectively.

  DOI：

  10.1021/ml400528y

文献信息

• Nickel/Enamine Cooperative Catalysis Enables Highly Enantioselective Allylic Alkylation of α-Branched Aldehydes
  作者：Wen-Qian Zhang、Hong-Cheng Shen

  DOI：10.1021/acscatal.1c03449

  日期：2021.10.1

  nickel and chiral amine cooperative catalysis to enable a highly enantioselective allylic alkylation reaction between α-branched aldehydes and a wide scope of allyl esters, allowing the all-carbon quaternary stereocenter to be accessed with excellent enantioselectivity (up to 98% ee) and structural diversity. The general synthetic applicability has been showcased by the enantioselective synthesis of

  全碳四元立体中心构成了天然产物和生物活性化合物的重要组成部分。在这里，我们公开了一种镍和手性胺协同催化，使 α-支化醛和各种烯丙基酯之间发生高度对映选择性的烯丙基烷基化反应，从而以优异的对映选择性（高达 98% ee ) 和结构多样性。关键手性构件的对映选择性合成以获取 (+)-依他佐辛、(-)-aphanorphine 和其他两种生物活性化合物，展示了一般合成适用性。