ethyl 2-isobutylbenzoate

• 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: ethyl 2-isobutylbenzoate
• 英文别名: Ethyl 2-(2-methylpropyl)benzoate
• 化学式: C₁₃H₁₈O₂
• 分子量: 206.285
• InChiKey: CEFKYXARXYMYJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ethyl 2-isobutylbenzoate 在 lithium hydroxide monohydrate 、 水 作用下， 以 乙醇 为溶剂， 生成 苯甲酸,2-(2-甲基丙基)-
  参考文献：
  名称：

  MOLECULAR GLUE DEGRADERS AND METHODS OF USING THE SAME

  摘要：

  Described herein, in part, are compounds that mediate the degradation of casein kinase 1α (CK1α), and are therefore useful in the treatment of various disorders, such as cancer.

  公开号：

  WO2023244818A1
• 作为产物：
  描述：

  ethyl 2-(2-methylprop-1-en-1-yl)benzoate 在 palladium on activated charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 25.0 ℃ 、103.42 kPa 条件下， 生成 ethyl 2-isobutylbenzoate
  参考文献：
  名称：

  MOLECULAR GLUE DEGRADERS AND METHODS OF USING THE SAME

  摘要：

  Described herein, in part, are compounds that mediate the degradation of casein kinase 1α (CK1α), and are therefore useful in the treatment of various disorders, such as cancer.

  公开号：

  WO2023244818A1

文献信息

• An N-heterocyclic carbene-based nickel catalyst for the Kumada–Tamao–Corriu coupling of aryl bromides and tertiary alkyl Grignard reagents
  作者：Shin Ando、Mai Mawatari、Hirofumi Matsunaga、Tadao Ishizuka

  DOI：10.1016/j.tetlet.2016.06.042

  日期：2016.7

  In this study, nickel-catalyzed coupling reactions between arylhalides and tert-alkyl Grignard reagents were developed. Our original bicyclic NHC ligands reduced the formation of isomerized products, and we found that NMP as a co-solvent suppressed the reduction process. Under the optimal conditions we developed, the catalyst loading was lowered to 0.5 mol %, and catalyst loading using ortho-substituted

  在这项研究中，开发了镍催化的芳基卤化物与叔烷基格氏试剂之间的偶联反应。我们最初的双环NHC配体减少了异构化产物的形成，我们发现NMP作为助溶剂抑制了还原过程。在我们开发的最佳条件下，催化剂负载量降低至0.5 mol％，使用邻位取代的芳基溴化物的催化剂负载量也适用于2.0 mol％。
• Understanding the Use of Phosphine-(EWO) Ligands in Negishi Cross-Coupling: Experimental and Density Functional Theory Mechanistic Study
  作者：Estefanía Gioria、Juan del Pozo、Agustí Lledós、Pablo Espinet

  DOI：10.1021/acs.organomet.1c00001

  日期：2021.7.26

  2-(trans-CH═CHCOPh)–C6F4 (PhPEWO-F) and other PEWO ligands are well-known promoters of C–C reductive eliminations and very effective in Negishi couplings. As an example, the efficient Negishi coupling of (C6F5)–I and Zn(C6F5)2 is reported. The thorough experimental study of the steps involved in the catalytic cycle uncovers the potential weakness of this ligand that could frustrate at some points the desired

  易于制备的半稳定性配体 1-(PPh 2 ),2-( trans -CH=CHCOPh)–C 6 F 4 (PhPEWO-F) 和其他 PEWO 配体是众所周知的 C–C 还原消除促进剂，并且非常有效根岸联轴器。例如，(C 6 F 5 )–I 和 Zn(C 6 F 5 ) 2的有效 Negishi 耦合被报道。对催化循环中涉及的步骤的彻底实验研究揭示了这种配体的潜在弱点，它可能会在某些时候阻碍所需的循环，并提供一些简单的预防措施来保持催化循环有效工作。密度泛函理论 (DFT) 计算完成了实验研究，并提供了对不可观察的过渡态和中间体的洞察，比较了还原消除和烯烃插入之间的潜在冲突。我们的结果展示了由吸电子配体的强反式效应促进的金属转移步骤的重要性，以及有机锌亲核试剂的选择，这对于确保快速基团交换和催化反应的积极结果至关重要。
• ALPHA-(N-SULFONAMIDO)ACETAMIDE DERIVATIVES AS BETA-AMYLOID INHIBITORS
  申请人：Parker F. Michael

  公开号：US20080085894A1

  公开（公告）日：2008-04-10

  There is provided a series of novel α-(N-sulfonamido)acetamide compounds of the Formula (I) wherein R, R 1 , R 2 and R 3 are defined herein, which are inhibitors of β-amyloid peptide (β-AP) production and are useful in the treatment of Alzheimer's Disease and other conditions affected by anti-amyloid activity.

  提供了一系列新型α-(N-磺酰胺基)乙酰胺化合物的公式(I)，其中R、R1、R2和R3在此定义，它们是β-淀粉样肽（β-AP）产生的抑制剂，并且在治疗阿尔茨海默病和其他受到抗淀粉样蛋白活性影响的疾病中有用。
• Superior Effect of a π-Acceptor Ligand (Phosphine−Electron-Deficient Olefin Ligand) in the Negishi Coupling Involving Alkylzinc Reagents
  作者：Xiancai Luo、Heng Zhang、Hui Duan、Qiang Liu、Lizheng Zhu、Tony Zhang、Aiwen Lei

  DOI：10.1021/ol701995t

  日期：2007.10.1

  [GRAPHICS]Palladium-catalyzed Negishi cross-coupling involving primary and secondary alkyls, even in the presence of beta-H, can be achieved at ambient temperature using chelating ligands containing a phospline and an electron-deficient olefin. The superior effects of the ligands were shown not only in the desired cross-coupling product yields but also in the fast reaction at mild conditions. This reaction has been also scaled up to 50 g in 0.005 mol % catalyst (20,000 TONs) at room temperature.
• JPS63218744A
  申请人：——

  公开号：JPS63218744A

  公开（公告）日：1988-09-12