cyanomethyl 3-bromobenzoate | 1569086-77-6

• 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: cyanomethyl 3-bromobenzoate
• 英文别名: Cyanomethyl 3-bromobenzoate
• CAS: 1569086-77-6
• 化学式: C₉H₆BrNO₂
• 分子量: 240.056
• InChiKey: SUTJSQQSUQVEFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  硝基甲烷 、 cyanomethyl 3-bromobenzoate 在 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 dicyclohexylphosphino-2′,4′,6′-triisopropylbiphenyl 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以68%的产率得到cyanomethyl 3-(nitromethyl)benzoate
  参考文献：
  名称：

  [EN] LONG CHAIN CARBON AND CYCLIC AMINO ACIDS SUBSTRATES FOR GENETIC CODE REPROGRAMMING
  [FR] DÉVELOPPEMENT DES SUBSTRATS CHIMIQUES DE REPROGRAMMATION DE CODE GÉNÉTIQUE POUR QU'ILS COMPRENNENT DU CARBONE À LONGUE CHAÎNE ET DES ACIDES AMINÉS CYCLIQUES

  摘要：

  公开号：

  WO2021221760A3
• 作为产物：
  描述：

  2-(3-bromophenyl)-4,5-dihydrooxazole 在 吡啶 、 pyridinium hydrobromide perbromide 、 水 作用下， 反应 22.0h， 以762 mg的产率得到cyanomethyl 3-bromobenzoate
  参考文献：
  名称：

  在水中用氢溴酸吡啶鎓过溴化物将恶唑啉转化为氰基甲酯1

  摘要：

  Various aromatic and heterocyclic oxazolines were directly converted to respective cyanomethyl esters with pyridinium hydrobromide perbromide in water at room temperature.

  DOI：

  10.3987/com-17-13684

文献信息

• Titanium-Mediated Addition of Grignard Reagents to Acyl Cyanohydrins: Aminocyclopropane versus 1,4-Diketone Formation
  作者：Paul Setzer、Gwénaël Forcher、Fabien Boeda、Morwenna S. M. Pearson-Long、Philippe Bertus

  DOI：10.1002/ejoc.201301251

  日期：2014.1

  The 1,2-dianion reactivity of the reagent generated from EtMgBr and titanium isopropoxide was illustrated when N-acyl cyanohydrins were used as substrates (>20 examples), giving both aminocyclopropane derivatives and 1,4-dicarbonyl compounds. When the reaction was performed in diethyl ether, 5-hydroxy-1,4-diketones were the main product. Under specific conditions (use of tetrahydrofuran and a bulky

  当 N-酰基氰醇用作底物时（> 20 个实例），说明了由 EtMgBr 和异丙醇钛生成的试剂的 1,2-二价阴离子反应性，得到氨基环丙烷衍生物和 1,4-二羰基化合物。当反应在乙醚中进行时，主要产物为 5-羟基-1,4-二酮。在特定条件下（使用四氢呋喃和庞大的羧基部分），环丙烷衍生物以良好的收率获得。观察到的二分法可以通过五元钛环中间体的开环和非选择性酰基加成来解释。
• Expanding the Chemical Substrates for Genetic Code Reprogramming
  申请人：Northwestern University

  公开号：US20210230586A1

  公开（公告）日：2021-07-29

  Disclosed are methods, systems, components, and compositions for synthesis of sequence defined polymers. The methods, systems, components, and compositions may be utilized for incorporating novel substrates that include non-standard amino acid monomers and non-amino acid monomers into sequence defined polymers. As disclosed herein, the novel substrates may be utilized for acylation of tRNA via flexizyme catalyzed reactions. The tRNAs thus acylated with the novel substrates may be utilized in synthesis platforms for incorporating the novel substrates into a sequence defined polymer.
• [EN] EXPANDING THE CHEMICAL SUBSTRATES FOR GENETIC CODE REPROGRAMMING<br/>[FR] EXPANSION DE SUBSTRATS CHIMIQUES POUR LA REPROGRAMMATION DU CODE GÉNÉTIQUE
  申请人：UNIV NORTHWESTERN

  公开号：WO2020040840A2

  公开（公告）日：2020-02-27

  Disclosed are methods, systems, components, and compositions for synthesis of sequence defined polymers. The methods, systems, components, and compositions may be utilized for incorporating novel substrates that include non-standard amino acid monomers and non-amino acid monomers into sequence defined polymers. As disclosed herein, the novel substrates may be utilized for acylation of tRNA via flexizyme catalyzed reactions. The tRNAs thus acylated with the novel substrates may be utilized in synthesis platforms for incorporating the novel substrates into a sequence defined polymer.
• Conversion of Oxazolines to Cyanomethyl Esters with Pyridinium Hydrobromide Perbromide in Water1
  作者：Shinsei Sayama

  DOI：10.3987/com-17-13684

  日期：——

  Various aromatic and heterocyclic oxazolines were directly converted to respective cyanomethyl esters with pyridinium hydrobromide perbromide in water at room temperature.
• [EN] LONG CHAIN CARBON AND CYCLIC AMINO ACIDS SUBSTRATES FOR GENETIC CODE REPROGRAMMING<br/>[FR] DÉVELOPPEMENT DES SUBSTRATS CHIMIQUES DE REPROGRAMMATION DE CODE GÉNÉTIQUE POUR QU'ILS COMPRENNENT DU CARBONE À LONGUE CHAÎNE ET DES ACIDES AMINÉS CYCLIQUES
  申请人：UNIV NORTHWESTERN

  公开号：WO2021221760A3

  公开（公告）日：2021-12-23