4-氟丁酸乙酯 | 63904-96-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 4-氟丁酸乙酯
• 英文名称: fluorobutaneic acid ethyl ester
• 英文别名: fluorobutanoic acid ethyl ester；Ethyl gamma-fluorobutyrate；ethyl 4-fluorobutanoate
• CAS: 63904-96-1
• 化学式: C₆H₁₁FO₂
• 分子量: 134.151
• InChiKey: RWUMUWHQSCPDMP-UHFFFAOYSA-N

物化性质

• 沸点：
  131.2±10.0 °C(Predicted)
• 密度：
  0.982±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  、 4-氟丁酸乙酯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  通过基于片段的虚拟筛选发现原卟啉原 IX 氧化酶的亚纳摩尔抑制剂

  摘要：

  原卟啉原 IX 氧化酶（PPO，EC 1.3.3.4）是存在于多种生物体中的一种关键功能酶，由于其在叶绿素和血红素生物合成途径中的关键作用，被认为是除草剂开发中最重要的作用靶标之一。经过我们对新型PPO抑制性除草剂的不懈研究，发现了一种新化合物甲基2-((5-(3-氯-4,5,6,7-四氢-2H-吲唑-2-基)-通过在 Auto Core Fragment in silico Screening Web 服务器中执行的基于片段的虚拟筛选方法，筛选出 6-氟苯并[ d ]噻唑-2-基）硫代）乙酸酯（ 8aj ， K i = 16 nM）作为命中化合物。随后，通过分子模拟指导下的“hit-to-lead”优化融合过程，共合成了30个3-氯-4,5,6,7-四氢-2H-吲唑-苯并[ d ]噻唑衍生物。合成并表征。酶抑制生物测定结果表明，超过一半的新合成化合物对烟草PPO ( Nt PPO) 的活性高于商业

  DOI：

  10.1021/acs.jafc.3c00168
• 作为产物：
  描述：

  4-溴丁酸乙酯 在 potassium fluoride 、 十六烷基三丁基溴化磷 作用下， 反应 0.75h， 以60%的产率得到4-氟丁酸乙酯
  参考文献：
  名称：

  A semi-molten mixture of hexadecyltributylphosphonium bromide and potassium fluoride in the synthesis of organofluorine compounds

  摘要：

  A facile and effective reagent system comprising of a semi-molten mixture of hexadecyltributylphosphonium bromide and potassium fluoride has been developed and its scope has been investigated in nucleophilic fluoride exchange with various organohalides. This simple and convenient reagent system provides organofluorine compounds in high yields even with haloesters in which fluoride catalysed elimination is also feasible. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-1139(99)00121-9

文献信息

• Synthesis, Herbicidal Activity, and QSAR of Novel <i>N</i>-Benzothiazolyl- pyrimidine-2,4-diones as Protoporphyrinogen Oxidase Inhibitors
  作者：Yang Zuo、Qiongyou Wu、Sun-wen Su、Cong-wei Niu、Zhen Xi、Guang-Fu Yang

  DOI：10.1021/acs.jafc.5b05378

  日期：2016.1.27

  μM) displayed the most promising postemergence herbicidal activity with a broad spectrum even at a concentration as low as 37.5 g of active ingredient (ai)/ha. Maize exhibits relative tolerance against compound 9F-6 at the dosage of 150 g ai/ha, but it is susceptible to saflufenacil even at 75 g ai/ha. Thus, compound 9F-6 exhibits the potential to be a new herbicide for weed control in maize fields

  原卟啉原氧化酶（PPO，EC 1.3.3.4）是几种结构多样的除草剂的主要作用靶标。作为我们在开发新的抑制PPO的除草剂方面的研究工作的延续，一系列新型的3-（2'-卤代5'-取代-苯并噻唑-1'-基）-1-甲基-6-（三氟甲基） ）设计并合成了嘧啶-2,4-二酮9。生物测定结果表明，许多新合成的化合物对烟草PPO（mtPPO）的抑制活性均高于对照，苯氟磺草胺和次磺隆。化合物9F-5被确定为最有效的抑制剂，对mtPPO的Ki值为0.0072μM，分别显示出比次磺隆（Ki = 0.03μM）和沙氟芬那西（Ki = 0.01μM）高约4.2倍和1.4倍的效力。另外的温室分析表明，化合物9F-6（Ki = 0.012μM）甚至在低至37.5 g活性成分（ai）/ ha的浓度下，仍显示出最有希望的出苗后除草活性，具有广谱性。玉米在150 g ai / ha的剂量下表现出对化合物9F-6的相对耐受性，但是即使在75
• DERIVATIVES, REAGENTS, AND IMMUNOASSAY FOR DETECTING LEVETIRACETAM
  申请人：Ouyang Anlong

  公开号：US20100317024A1

  公开（公告）日：2010-12-16

  Levetiracetam (LEV) derivatives, methods for synthesizing LEV derivatives, and immunodiagnostic assays for LEV. The synthesis methods described herein include chirally-selective, liquid-phase synthesis steps to produce selected LEV derivatives in high-yield. LEV derivatives can include operative groups, such as: immunogenic moieties that can be used to prepare anti-LEV antibodies; antigenic moieties that can be used in immunodiagnostic assays for LEV; or tracer moieties that can be used in immunodiagnostic assays. Additionally, the LEV derivatives can be used in immunodiagnostic assays to compete with LEV for anti-LEV antibodies.

  Levetiracetam (LEV)衍生物，合成LEB衍生物的方法，以及用于LEV的免疫诊断试验。本文所描述的合成方法包括手性选择性、液相合成步骤，以高产率生产选定的LEV衍生物。LEV衍生物可以包括操作基团，例如：可用于制备抗LEV抗体的免疫原性基团；可用于LEV的免疫诊断试验中的抗原性基团；或可用于免疫诊断试验中的示踪基团。此外，LEV衍生物可以用于免疫诊断试验，以与抗LEV抗体竞争LEV。
• US8846411B2
  申请人：——

  公开号：US8846411B2

  公开（公告）日：2014-09-30
• [EN] DERIVATIVES, REAGENTS, AND IMMUNOASSAY FOR DETECTING LEVETIRACETAM<br/>[FR] DÉRIVÉS, RÉACTIFS ET IMMUNO-DOSAGE POUR DÉTECTION DU LÉVÉTIRACÉTAM
  申请人：SERADYN INC

  公开号：WO2010144712A1

  公开（公告）日：2010-12-16

  Levetiracetam (LEV) derivatives, methods for synthesizing LEV derivatives, and immunodiagnostic assays for LEV. The synthesis methods described herein include chirally-selective, liquid-phase synthesis steps to produce selected LEV derivatives in high-yield. LEV derivatives can include operative groups, such as: immunogenic moieties that can be used to prepare anti-LEV antibodies; antigenic moieties that can be used in immunodiagnostic assays for LEV; or tracer moieties that can be used in immunodiagnostic assays. Additionally, the LEV derivatives can be used in immunodiagnostic assays to compete with LEV for anti-LEV antibodies.
• A semi-molten mixture of hexadecyltributylphosphonium bromide and potassium fluoride in the synthesis of organofluorine compounds
  作者：Pinaki S Bhadury、Syed K Raza、Devendra K Jaiswal

  DOI：10.1016/s0022-1139(99)00121-9

  日期：1999.11

  A facile and effective reagent system comprising of a semi-molten mixture of hexadecyltributylphosphonium bromide and potassium fluoride has been developed and its scope has been investigated in nucleophilic fluoride exchange with various organohalides. This simple and convenient reagent system provides organofluorine compounds in high yields even with haloesters in which fluoride catalysed elimination is also feasible. (C) 1999 Elsevier Science S.A. All rights reserved.