1-溴-3-(4-氟苯基)丙酮 | 423184-29-6

• 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: 1-溴-3-(4-氟苯基)丙酮
• 英文名称: 1-bromo-3-(4-fluorophenyl)-propan-2-one
• 英文别名: 1-Bromo-3-(4-fluorophenyl)propan-2-one
• CAS: 423184-29-6
• 化学式: C₉H₈BrFO
• 分子量: 231.064
• InChiKey: QDJUSRTUXULGIV-UHFFFAOYSA-N

物化性质

• 沸点：
  276.7±20.0 °C(Predicted)
• 密度：
  1.507±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-溴-3-(4-氟苯基)丙酮 在 盐酸 、 manganese(IV) oxide 、 sodium hydroxide 、 硫酸 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醚 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 10.5h， 生成
  参考文献：
  名称：

  19F-Dehydrocoelenterazine as probe to investigate the active site of symplectin

  摘要：

  Fluorinated dehydrocoelenterazines (F-DCTs) were synthesized to study molecular mechanisms of symplectin; a photoprotein of luminous squid Symplectoteuthis oualaniensis L. F-DCTs reacted with dithiothreitol and glutathione under neutral conditions to give the stable chromophores as symplectin model. Reconstructed symplectin was also obtained by addition of F-DCTs into apo-symplectin, and showed bioluminescence to emit 50-65% amount of light as natural symplectin. The structure of the chromophores was determined by F-19 NMR, Q-TOF-MS, and MS/MS analyses. Sequencing of the chromopeptides of symplectin models prepared from F-DCTs and thiol compounds was accomplished by ESI-Q-TOF-MS/MS analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00100-x
• 作为产物：
  描述：

  4-氟苯基丙酮 在 氢溴酸 、 溴 作用下， 以 溶剂黄146 、 丙酮 为溶剂， 以72.5%的产率得到1-溴-3-(4-氟苯基)丙酮
  参考文献：
  名称：

  [EN] SUBSTITUTED BICYCLIC IMIDAZOLE DERIVATIVES AS GAMMA SECRETASE MODULATORS
  [FR] DÉRIVÉS BICYCLIQUES SUBSTITUÉS D'IMIDAZOLE COMME MODULATEURS DE LA GAMMA-SÉCRÉTASE

  摘要：

  本发明涉及新颖的Formula (I)中的取代双环咪唑衍生物，其中R0、R1、R3、R4、X、A1、A2、A3、A4、Y1、Y2和Y3的含义如权利要求中所定义。根据本发明的化合物可用作γ-分泌酶调节剂。本发明还涉及制备这种新化合物的方法，包括将该新化合物作为活性成分的药物组合物以及将该化合物用作药物的用途。

  公开号：

  WO2010070008A1

文献信息

• Discovery and optimization of new oxadiazole substituted thiazole RORγt inverse agonists through a bioisosteric amide replacement approach
  作者：Christoph Steeneck、Christian Gege、Olaf Kinzel、Michael Albers、Gerald Kleymann、Thomas Schlüter、Andreas Schulz、Xiaohua Xue、Maxwell D. Cummings、Anne M. Fourie、Kristi A. Leonard、Brian Scott、James P. Edwards、Thomas Hoffmann、Steven D. Goldberg

  DOI：10.1016/j.bmcl.2020.127174

  日期：2020.6

  Starting from previously identified thiazole-2-carboxamides exemplified by compound 1/6, two new series of ROR gamma t inverse agonists with significantly improved aqueous solubility, ADME parameters and oral PK properties were discovered. These scaffolds were identified from a bioisosteric amide replacement approach. Amongst the variety of heterocycles explored, a 1,3,4-oxadiazole led to compounds with the best overall profile for SAR development and in vivo exploration. In an ex vivo mouse PD model, concentration dependent efficacy was demonstrated and compounds 3/5 and 6/3 were profiled in a 5-day rat tolerability study.
• ANTIVIRAL AGENT
  申请人：SHIONOGI & CO., LTD.

  公开号：EP1422218B1

  公开（公告）日：2012-03-21
• Design and Synthesis of a Novel Series of Bicyclic Heterocycles As Potent γ-Secretase Modulators
  作者：Francois Bischoff、Didier Berthelot、Michel De Cleyn、Gregor Macdonald、Garrett Minne、Daniel Oehlrich、Serge Pieters、Michel Surkyn、Andrés A. Trabanco、Gary Tresadern、Sven Van Brandt、Ingrid Velter、Mirko Zaja、Herman Borghys、Chantal Masungi、Marc Mercken、Harrie J. M. Gijsen

  DOI：10.1021/jm201710f

  日期：2012.11.8

  The design and the synthesis of several chemical subclasses of imidazole containing gamma-secretase modulators (GSMs) is described. Conformational restriction of pyridone 4 into bicyclic pyridone isosteres has led to compounds with high in vitro and in vivo potency. This has resulted, in the identification of benzimidazole 44a as a GSM with low nanomolar potency in vitro. In mouse, rat, and dog, this compound displayed the typical gamma-secretase modulatory profile by lowering A beta 42 and A beta 40 levels combined with an especially pronounced increase in A beta 38 and A beta 37 levels while leaving the total levels of amyloid peptides unchanged.
• IMIDAZOLE COMPOUNDS AS ANTI-INFLAMMATORY AND ANALGESIC AGENTS
  申请人：Pfizer Japan Inc.

  公开号：EP1494667A1

  公开（公告）日：2005-01-12
• Antiviral agent
  申请人：SHIONOGI & CO., LTD.

  公开号：EP2266958B1

  公开（公告）日：2017-03-15