methyl 3-acetyl-5-bromobenzoate | 444992-78-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: methyl 3-acetyl-5-bromobenzoate
• 英文别名: methyl 3-bromo-5-acetylbenzoate
• CAS: 444992-78-3
• 化学式: C₁₀H₉BrO₃
• 分子量: 257.084
• InChiKey: MZJJCCMUCPSHMV-UHFFFAOYSA-N

物化性质

• 沸点：
  349.5±32.0 °C(Predicted)
• 密度：
  1.468±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl 3-acetyl-5-bromobenzoate 在 氢氧化钾 、 一水合肼 作用下， 以 乙二醇 为溶剂， 反应 2.0h， 以96%的产率得到3-bromo-5-ethylbenzoic acid
  参考文献：
  名称：

  Structure-Based Design of Cyclooxygenase-2 Selectivity into Ketoprofen

  摘要：

  We have recently described how to achieve COX-2 selectivity from the non-selective inhibitor indomethacin (1) using a combination of a pharmacophore and computer 3-D models based on the known X-ray crystal structures of cyclooxygenases. In the present study we have focused on the design of COX-2 selective analogues of the NSAID ketoprofen (2). The design is similarly based on the combined use of the previous pharmacophore together with traditional medicinal chemistry techniques motivated by the comparative modeling of the 3-D structures of 2 docked into the COX active sites. The analysis includes use of the program GRID to detect isoenzyme differences near the active site region and is aimed at suggesting modifications of the basic benzophenone Frame of the lead compound 2. The resulting series of compounds bearing this central framework is exemplified by the potent and selective COX-2 inhibitor 17 (LM-1669). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00800-9
• 作为产物：
  描述：

  5-氨基间苯二甲酸二甲酯 在 LiN(SiCH₃)2 、 氢溴酸 、 sodium nitrite 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 27.0h， 生成 methyl 3-acetyl-5-bromobenzoate
  参考文献：
  名称：

  Structure-Based Design of Cyclooxygenase-2 Selectivity into Ketoprofen

  摘要：

  We have recently described how to achieve COX-2 selectivity from the non-selective inhibitor indomethacin (1) using a combination of a pharmacophore and computer 3-D models based on the known X-ray crystal structures of cyclooxygenases. In the present study we have focused on the design of COX-2 selective analogues of the NSAID ketoprofen (2). The design is similarly based on the combined use of the previous pharmacophore together with traditional medicinal chemistry techniques motivated by the comparative modeling of the 3-D structures of 2 docked into the COX active sites. The analysis includes use of the program GRID to detect isoenzyme differences near the active site region and is aimed at suggesting modifications of the basic benzophenone Frame of the lead compound 2. The resulting series of compounds bearing this central framework is exemplified by the potent and selective COX-2 inhibitor 17 (LM-1669). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00800-9

文献信息

• ZINC COMPLEX
  申请人：TAKASAGO INTERNATIONAL CORPORATION

  公开号：US20160002268A1

  公开（公告）日：2016-01-07

  A zinc complex characterized in exhibiting an octahedral structure and being configured from repeating units represented by general formula (I): wherein L represents a linker region, and R 1 represents a C1-4 alkyl group, which can have a halogen atom.

  一个锌配合物，其特征在于展现八面体结构，并由以下通式(I)表示的重复单元构成：其中L代表连接区域，R1代表一个C1-4烷基基团，该烷基基团可以含有一个卤素原子。
• [EN] PYRROLO CARBOXAMIDES AS MODULATORS OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORϒ, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES<br/>[FR] PYRROLOCARBOXAMIDES EN TANT QUE MODULATEURS DE L'ACTIVITÉ D'UN RÉCEPTEUR ORPHELIN GAMMA (RORϒ, NR1F3) APPARENTÉ AU RÉCEPTEUR NUCLÉAIRE ORPHELIN RAR ET DESTINÉS AU TRAITEMENT DE MALADIES INFLAMMATOIRES CHRONIQUES ET AUTO-IMMUNES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2013079223A1

  公开（公告）日：2013-06-06

  The invention provides modulators for the orphan nuclear receptor RORϒ and methods for treating RORϒ mediated diseases by administrating these novel RORϒ modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo carboxamide compounds of Formula (1) and the enantiomers, diastereomers, N-oxides, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORϒ的调节剂，以及通过向需要的人或哺乳动物施用这些新型RORϒ调节剂来治疗RORϒ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯甲酰胺化合物及其对映体、非对映体、N-氧化物、互变异构体、溶剂化物和药用可接受的盐。
• Nitrogen-containing heterocycle derivatives, pharmaceutical compositions, and methods of use thereof as antiviral agents
  申请人：Mjalli M.M. Adnan

  公开号：US20070219239A1

  公开（公告）日：2007-09-20

  The present application provides nitrogen-containing heterocycle derivatives that are antiviral compounds that may be useful in the treatment of a viral infection. Compounds of Formula (I) and pharmaceutical compositions comprising a compound of Formula (I) may be administered to a subject for antiviral therapy or prophylaxis.

  本申请提供了含氮杂环衍生物，这些衍生物是抗病毒化合物，可能在治疗病毒感染方面有用。具有式（I）的化合物和包含式（I）化合物的药物组合物可用于向受试者施行抗病毒治疗或预防。
• COMPOUNDS AND METHODS
  申请人：Baloglu Erkan

  公开号：US20130059883A1

  公开（公告）日：2013-03-07

  Disclosed are compounds having the formula: wherein X 1 , X 2 , X 3 , R 1 , R 2 , R 3 , R 4 , Y, A, Z, L and n are as defined herein, and methods of making and using the same.

  公开的化合物具有以下公式：其中X1，X2，X3，R1，R2，R3，R4，Y，A，Z，L和n的定义如下，以及制备和使用它们的方法。
• Compounds and methods
  申请人：Baloglu Erkan

  公开号：US08901156B2

  公开（公告）日：2014-12-02

  Disclosed are compounds having the formula: wherein X1, X2, X3, R1, R2, R3, R4, Y, A, Z, L and n are as defined herein, and methods of making and using the same.

  本文披露了具有以下式子的化合物： 其中X1、X2、X3、R1、R2、R3、R4、Y、A、Z、L和n的定义如本文所述，并且还披露了制备和使用这些化合物的方法。