3,5-dimethyl-2,4,6-trifluorobenzoic acid | 886762-23-8

• 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: 3,5-dimethyl-2,4,6-trifluorobenzoic acid
• 英文别名: 2,4,6-trifluoro-3,5-dimethylbenzoic acid
• CAS: 886762-23-8
• 化学式: C₉H₇F₃O₂
• mdl: MFCD04039199
• 分子量: 204.149
• InChiKey: SXGWHSPUAZKDFB-UHFFFAOYSA-N

物化性质

• 沸点：
  250.1±35.0 °C(Predicted)
• 密度：
  1.387±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-2,4,6-trifluorobenzoic acid 在 potassium permanganate 、 盐酸 作用下， 以 水 为溶剂， 反应 12.0h， 以50%的产率得到monopotassium-2,4,6-trifluoro-1,3,5-benzene tricarboxylate
  参考文献：
  名称：

  连接基的氟化如何影响基于三酸酯的配位聚合物和金属-有机骨架的稳定性？

  摘要：

  给出了二氟和三/全氟均苯三酸（1,3,5-苯三甲酸≡H 3 BTC）的单钾盐的合成和晶体结构，即K（H 2 dF -BTC）（Fdd 2，Z = 16）和K（H 2 pF -BTC）（Cc，Z = 4）。首次与已知的K（H 2 mF-BTC），均苯三酸的所有氟化度都是可及的，并可用于系统研究氟化对所得配位聚合物和金属有机骨架（MOF）稳定性的影响。如通过差示扫描量热法/热重分析（DSC / TGA）所证明的，单钾盐在加热时在水中显示出降低的（化学）稳定性，以及在降低的热稳定性。类似的降低的热稳定性找到用于两个系列等结构的配位聚合物（UHM-33拓扑：∞ 2 [的Cu 2（L）2（DMA）2 ]·2DMA与L- 2- = H μF的-BTC 2-和H DF -比特币2-）和的MOF（∞ 3 [巴（L）（H 2 O）2 ]· 1 / 2 H ^ 2 ö与L- 2- = HBTC 2-， ħ μF的-BTC

  DOI：

  10.1021/acs.inorgchem.9b00940

文献信息

• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。
• Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1)
  作者：Matthäus Getlik、David Smil、Carlos Zepeda-Velázquez、Yuri Bolshan、Gennady Poda、Hong Wu、Aiping Dong、Ekaterina Kuznetsova、Richard Marcellus、Guillermo Senisterra、Ludmila Dombrovski、Taraneh Hajian、Taira Kiyota、Matthieu Schapira、Cheryl H. Arrowsmith、Peter J. Brown、Masoud Vedadi、Rima Al-awar

  DOI：10.1021/acs.jmedchem.5b01630

  日期：2016.3.24

  WD repeat-containing protein 5 (WDR5) is an important component of the multiprotein complex essential for activating mixed-lineage leukemia 1 (MLL1). Rearrangement of the MLL1 gene is associated with onset and progression of acute myeloid and lymphoblastic leukemias, and targeting the WDR5-MLL1 interaction may result in new cancer therapeutics. Our previous work showed that binding of small molecule ligands to WDR5 can modulate its interaction with MLL1, suppressing MLL1 methyltransferase activity. Initial structure activity relationship studies identified N-(2-(4-methylpiperazin-1-yl)-5-substituted-phenyl) benzamides as potent and selective antagonists of this protein protein interaction. Guided by crystal structure data and supported by in silico library design, we optimized the scaffold by varying the C-1 benzamide and C-S substituents. This allowed us to develop the first highly potent (K-disp < 100 nM) small molecule antagonists of the WDR5-MLL1 interaction and demonstrate that N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide 16d (OICR-9429) is a potent and selective chemical probe suitable to help dissect the biological role of WDR5.
• BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONES AND THEIR USE IN THERAPY
  申请人：Abbott Healthcare Products B.V.

  公开号：EP1635839B1

  公开（公告）日：2010-09-01
• US7652013B2
  申请人：——

  公开号：US7652013B2

  公开（公告）日：2010-01-26
• US8445527B2
  申请人：——

  公开号：US8445527B2

  公开（公告）日：2013-05-21