3,5-二氟苯甲酸乙酯 | 350-19-6

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3,5-二氟苯甲酸乙酯
• 英文名称: ethyl 3,5-difluorobenzoate
• CAS: 350-19-6
• 化学式: C₉H₈F₂O₂
• mdl: MFCD03093801
• 分子量: 186.158
• InChiKey: BLZSTFIKMISHNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3,5-二氟苯甲酸乙酯 生成 3,5-二氟苯甲酸
  参考文献：
  名称：

  THE PREPARATION OF SOME FLUORO- AND TRIFLUOROMETHYL-PHENOTHIAZINES, AND SOME OBSERVATIONS REGARDING DETERMINATION OF THEIR STRUCTURE BY INFRARED SPECTROSCOPY¹

  摘要：

  DOI：

  10.1021/jo01128a018
• 作为产物：
  描述：

  3,5-二氨基苯甲酸乙酯 在 tetrafluoroboric acid 、 sodium nitrite 作用下， 生成 3,5-二氟苯甲酸乙酯
  参考文献：
  名称：

  THE PREPARATION OF SOME FLUORO- AND TRIFLUOROMETHYL-PHENOTHIAZINES, AND SOME OBSERVATIONS REGARDING DETERMINATION OF THEIR STRUCTURE BY INFRARED SPECTROSCOPY¹

  摘要：

  DOI：

  10.1021/jo01128a018

文献信息

• THERAPEUTIC COMPOUNDS AND COMPOSITIONS
  申请人：Salituro Francesco G.

  公开号：US20120172349A1

  公开（公告）日：2012-07-05

  Compounds and compositions comprising compounds that modulate pyruvate kinase M2 (PKM2) are described herein. Also described herein are methods of using the compounds that modulate PKM2 in the treatment of cancer.

  本文描述了包含调节丙酮酸激酶M2（PKM2）的化合物和组合物。本文还描述了利用调节PKM2的化合物治疗癌症的方法。
• PROCESS FOR PREPARATION OF PYRIMIDINYLACETONITRILE DERIVATIVES AND INTERMEDIATES FOR SYNTHESIS THEREOF
  申请人：Kawazoe Kentaro

  公开号：US20120178931A1

  公开（公告）日：2012-07-12

  Provided is a process by which pyrimidinylacetonitrile derivatives can be prepared easily and efficiently from industrially available raw materials. Also provided are intermediates for the synthesis of the derivatives. A process for the preparation of pyrimidinylacetonitrile derivatives represented by general formula (3) [wherein X is a halogen atom, and R is an alkoxymethyl group], characterized by reacting a 2,4-dihalogeno-6-nitrobenzene derivative represented by general formula (1) [wherein X and R are each as defined above] with 4,6-dimethoxy-2-cyanomethylpyrimidine represented by general formula (2) [wherein Me represents a methyl group] in the presence of a base; and intermediates for the synthesis of the pyrimidinylacetonitrile derivatives.

  提供了一种从工业可获得的原材料中轻松高效地制备嘧啶基乙腈衍生物的方法。还提供了合成这些衍生物的中间体。一种制备由通式（3）表示的嘧啶基乙腈衍生物的方法[其中X是卤素原子，R是烷氧甲基团]，其特征在于将由通式（1）表示的2,4-二卤代-6-硝基苯衍生物[其中X和R均如上定义]与由通式（2）表示的4,6-二甲氧基-2-氰基甲基嘧啶在碱的存在下反应；以及用于合成嘧啶基乙腈衍生物的中间体。
• Noncovalent Interactions in Ir-Catalyzed C–H Activation: L-Shaped Ligand for Para-Selective Borylation of Aromatic Esters
  作者：Md Emdadul Hoque、Ranjana Bisht、Chabush Haldar、Buddhadeb Chattopadhyay

  DOI：10.1021/jacs.7b04490

  日期：2017.6.14

  An efficient strategy for the para-selective borylation of aromatic esters is described. For achieving high para-selectivity, a new catalytic system has been developed modifying the core structure of the bipyridine. It has been proposed that the L-shaped ligand is essential to recognize the functionality of the oxygen atom of the ester carbonyl group via noncovalent interaction, which provides an unprecedented

  描述了一种用于芳族酯的对位选择性硼化的有效策略。为了获得高的对位选择性，已经开发了一种新的催化体系，该体系改变了联吡啶的核心结构。有人提出，L型配体对于通过非共价相互作用识别酯羰基的氧原子的功能至关重要，这为超选择性C–H活化/硼化提供了空前的控制因素。
• Bis(bipyridine)ruthenium(II) Ferrocenyl β‐Diketonate Complexes: Exhibiting Nanomolar Potency against Human Cancer Cell Lines
  作者：Matthew Allison、Pablo Caramés‐Méndez、Christopher M. Pask、Roger M. Phillips、Rianne M. Lord、Patrick C. McGowan

  DOI：10.1002/chem.202004024

  日期：2021.2.19

  The synthesis and characterization of new bis(bipyridine)ruthenium(II) ferrocenyl β‐diketonate complexes, [(bpy)2Ru(Fc‐acac)][PF6] (bpy=2,2′‐bipyridine; Fc‐acac=functionalized ferrocenyl β‐diketonate ligand) are reported. Alongside clinical platinum drugs, these bimetallic ruthenium‐iron complexes have been screened for their cytotoxicity against MIA PaCa‐2 (human pancreatic carcinoma), HCT116 p53+/+

  新的双（联吡啶）钌（II）二茂铁基β-二酮酸酯配合物[（bpy）2 Ru（Fc-acac）] [PF 6 ]（bpy = 2,2'-联吡啶; Fc-acac =功能化的二茂铁基β-二酮酸酯配体）。除临床铂药物外，还对这些双金属钌铁配合物针对MIA PaCa-2（人类胰腺癌），HCT116 p53 + / +（人类结肠癌，p53）的细胞毒性进行了筛选。野生型）和ARPE-19（人类视网膜色素上皮）细胞系。除一种复合物外，该文库对癌细胞系具有纳摩尔效价，其相对效价分别比顺铂，卡铂和奥沙利铂高40倍，400倍和72倍。在低氧条件下，复合物仍具有细胞毒性（亚微摩尔范围），突出了其靶向低氧肿瘤区域的潜力。彗星试验用于确定其破坏DNA的能力，结果显示剂量依赖性破坏与细胞毒性结果密切相关。已经确定了它们治疗细菌和真菌菌株的潜力，并且突出了复合物对金黄色葡萄球菌和金黄色葡萄球菌的选择性生长抑制高达87–100％。白色念珠菌。
• MONOACYLGLYCEROL LIPASE INHIBITORS
  申请人：Stichting Het Nederlands Kanker Instituut- Antoni van Leeuwenhoek Ziekenhuis

  公开号：EP3875452A1

  公开（公告）日：2021-09-08

  Provided are compounds of formula (I), or a pharmaceutically acceptable salt or solvate thereof: Also provided are compositions comprising compounds of formula (I). The compounds and compositions are also provided for use as medicaments, for example as medicaments useful in the treatment of a condition modulated by monoacylglycerol lipase (MAGL). Also provided are the use of compounds and compositions for the inhibition of monoacylglycerol lipase (MAGL).

  提供的是式(I)的化合物，或其药学上可接受的盐或溶剂： 还提供了包含式(I)化合物的组合物。这些化合物和组合物还可用作药物，例如用于治疗由单酰基甘油脂酶（MAGL）调节的疾病的药物。还提供了利用这些化合物和组合物来抑制单酰基甘油脂酶（MAGL）的用途。