benzyl 2-(4-methoxyphenyl)propanoate | 1396689-58-9

• 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: benzyl 2-(4-methoxyphenyl)propanoate
• 英文别名: Benzyl 2-(4-methoxyphenyl)propanoate
• CAS: 1396689-58-9
• 化学式: C₁₇H₁₈O₃
• 分子量: 270.328
• InChiKey: OPZXMAVXGAPARN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  甲酸苄酯 在 1-苯并噻吩-5-基异氰酸酯 作用下， 以 均三甲苯 为溶剂， 反应 27.0h， 生成 benzyl 2-(4-methoxyphenyl)propanoate
  参考文献：
  名称：

  咪唑衍生物作为烯烃催化钌催化的加氢酯化和氨基甲酰化的促进剂：广泛的配体筛选和机理研究

  摘要：

  咪唑衍生物是使用甲酸酯促进[Ru 3（CO）12 ]催化的烯烃加氢酯化反应的有效配体。进行了广泛的配体筛选，以确定2-羟甲基化的咪唑为最佳配体。既不需要一氧化碳气体也不需要引导基团，并且该反应还显示出广泛的底物通用性。Ru-咪唑催化剂体系还促进了分子内的氨基甲酰化作用，以提供内酰胺。通过X射线晶体学分析明确地分析了Ru-咪唑配合物，它具有源自[[Ru 3（CO）12 ]和两个配体的三核结构。该配合物也已成功用于加氢酯化。通过使用D详细检查了该机制－和13 C标记的甲酸酯，表明加氢酯化反应是通过脱羰基－再羰基化途径进行的。

  DOI：

  10.1002/cctc.201402986

文献信息

• Novel ruthenium-catalyst for hydroesterification of olefins with formates
  作者：Irina Profir、Matthias Beller、Ivana Fleischer

  DOI：10.1039/c4ob01246a

  日期：——

  An alternative ruthenium-based catalyst for the hydroesterification of olefins with formates is reported. The good activity of our system is ensured by the use of a bidentate P,N-ligand and ruthenium dodecacarbonyl. A range of formates can be used for selective alkoxycarbonylation of aromatic olefins. In addition, the synthesis of selected aliphatic esters is realized. The proposed active ruthenium complex has been isolated and characterized.

  报道了一种用于烯烃与甲酸盐的氢酯基化的替代钌基催化剂。通过使用双齿P,N配体和十二羰基钌，确保了我们系统的良好活性。一系列甲酸盐可用于选择性芳香烯烃的烷氧羰基化。此外，实现了选择性脂肪酯的合成。所提出的活性钌配合物已被分离并表征。
• Ni-Catalyzed C(sp³)–O Arylation of α-Hydroxy Esters
  作者：John J. Monteith、Sophie A. L. Rousseaux

  DOI：10.1021/acs.orglett.1c03674

  日期：2021.12.17

  A Negishi cross-coupling of α-hydroxy ester derivatives and arylzinc reagents has been developed. This reaction tolerates both primary and secondary C(sp3)–O alcohol precursors and achieves efficient cross-coupling under Ni catalysis without the need for added external metal reductant, photocatalyst, or additives. The arylation of readily accessible C(sp3)–O electrophiles in this operationally simple

  已经开发了 α-羟基酯衍生物和芳基锌试剂的 Negishi 交叉偶联。该反应耐受伯和仲 C(sp 3 )-O 醇前体，并在 Ni 催化下实现有效的交叉偶联，无需添加外部金属还原剂、光催化剂或添加剂。在这种操作简单、快速且温和的反应中，易于获得的 C(sp 3 )-O 亲电试剂的芳基化为获得所需的 α-芳基酯产物提供了一种补充方式。
• HIGH THROUGHPUT METHOD FOR CONSTRUCTING AND SCREENING COMPOUND LIBRARY AND REACTION DEVICE
  申请人：Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences

  公开号：EP3995611A1

  公开（公告）日：2022-05-11

  The present invention provides a high throughput method for constructing and screening a compound library and a reaction device. Specifically, the method of the present invention comprises: (a) providing a reactor comprising n independent and addressable reaction chambers; (b) performing m independent synthesis reactions in said n reaction chambers, thereby constructing a compound library; and (c) performing activity tests in reaction chambers in which synthesis reactions are performed. In the present invention, the preparation and screening processes of a compound can be completed in the same reaction system. As the reactions of the present invention almost quantitatively generate products, the products can be directly used in enzymatic or even cytological activity test experiments without separation.

  本发明提供了一种用于构建和筛选化合物库的高通量方法和反应装置。具体而言，本发明的方法包括：(a) 提供一个反应器，该反应器包括 n 个独立的可寻址反应室；(b) 在所述 n 个反应室中进行 m 个独立的合成反应，从而构建化合物库；(c) 在进行合成反应的反应室中进行活性测试。在本发明中，化合物的制备和筛选过程可在同一反应系统中完成。由于本发明的反应几乎定量生成产物，因此这些产物无需分离即可直接用于酶学甚至细胞学活性测试实验。
• Remarkable Improvement Achieved by Imidazole Derivatives in Ruthenium-Catalyzed Hydroesterification of Alkenes Using Formates
  作者：Hideyuki Konishi、Tsuyoshi Ueda、Takashi Muto、Kei Manabe

  DOI：10.1021/ol301850y

  日期：2012.9.21

  Imidazole derivatives are revealed to be effective ligands in the Ru-catalyzed hydroesterification of alkenes using formates, affording one-carbon-elongated esters in high yields. Further, intramolecular hydroesterification was successfully performed to give lactones for the first time. Imidazole derivatives can contribute to promote the reaction as well as to suppress the undesired decarbonylation of formate. Toxic CO gas, a directing group, and large excess alkenes are not required.
• Ni-Catalyzed Reductive C–O Bond Arylation of Oxalates Derived from α-Hydroxy Esters with Aryl Halides
  作者：Mengyu Gao、Deli Sun、Hegui Gong

  DOI：10.1021/acs.orglett.9b00174

  日期：2019.3.15

  A Ni-catalyzed reductive cross-coupling of alpha-hydroxycarbonyl compounds modified with oxalyl groups and aryl halides has been developed that furnishes alpha-aryl esters under mild conditions and tolerates a variety of functionalized aryl halides bearing electron withdrawing and-donating groups. This work highlights C-O bond fragmentation on secondary alkyl carbon centers that generates alpha-carbonyl radicals.