2-氯-6-氟-3-甲基苯甲酸 | 32890-89-4

• 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: 2-氯-6-氟-3-甲基苯甲酸
• 英文名称: 2-chloro-6-fluoro-3-methylbenzoic acid
• CAS: 32890-89-4
• 化学式: C₈H₆ClFO₂
• mdl: MFCD01631359
• 分子量: 188.586
• InChiKey: VCNCNVOMGXWTBZ-UHFFFAOYSA-N

物化性质

• 熔点：
  116-118°C
• 沸点：
  278.1±35.0 °C(Predicted)
• 密度：
  1.403±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  如果按照规格使用和储存，则不会分解，也不存在已知的危险反应。请避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 安全说明：
  S26,S36

制备方法与用途

用途

2-氯-6-氟-3-甲基苯甲酸可作为医药合成中间体。有文献报道，它可用于合成一种硬脂酰基辅酶A去饱和酶1（SCD1）抑制剂，该抑制剂被用于治疗如肥胖症等疾病。

反应信息

• 作为反应物：
  描述：

  2-氯-6-氟-3-甲基苯甲酸 在 氯化亚砜 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 6-氯-2-氟-3-甲基苯甲酰氯
  参考文献：
  名称：

  Structure-Based Optimization of a Small Molecule Antagonist of the Interaction Between WD Repeat-Containing Protein 5 (WDR5) and Mixed-Lineage Leukemia 1 (MLL1)

  摘要：

  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.

  DOI：

  10.1021/acs.jmedchem.5b01630

文献信息

• SUBSTITUTED DIHYDROPYRROLOPYRAZOLE DERIVATIVE
  申请人：UBE INDUSTRIES, LTD.

  公开号：US20180186818A1

  公开（公告）日：2018-07-05

  The present invention provides a compound represented by the general formula (Ia) or a pharmacologically acceptable salt thereof. In the general formula (Ia), two R moieties each independently represent a C 1-3 alkyl group or the like; and R 1 , R 2 and R 3 each independently represent an optionally substituted linear or branched C 1-4 alkyl group.

  本发明提供了一种由通用公式（Ia）表示的化合物或其药理可接受的盐。在通用公式（Ia）中，两个R基团各自独立地代表一个C1-3烷基团或类似物；而R1、R2和R3各自独立地代表一个可选地取代的线性或支链的C1-4烷基团。
• 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。
• [EN] TROPANE COMPOUNDS<br/>[FR] COMPOSÉS DE TROPANE
  申请人：EXELIXIS INC

  公开号：WO2009055077A1

  公开（公告）日：2009-04-30

  A compound according to Formula I or II: (I) or (II) wherein R1, R1b, R2, L1, and L2 and L2b are as defined in the specification, pharmaceutical compositions thereof, and methods of use thereof.

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。
• SUBSTITUTED AMINOPURINE COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH
  申请人：Signal Pharmaceuticals, LLC

  公开号：US20160096841A1

  公开（公告）日：2016-04-07

  Provided herein are Aminopurine Compounds having the following structures: wherein R 1 , R 2 , and R 3 are as defined herein, compositions comprising an effective amount of an Aminopurine Compound, and methods for treating or preventing a cancer, for example, melanoma.

  本文提供具有以下结构的氨基嘌呤化合物：其中R1、R2和R3如本文所定义，包含有效量氨基嘌呤化合物的组合物，以及用于治疗或预防癌症（例如黑色素瘤）的方法。
• [EN] KINASE MODULATING COMPOUNDS, COMPOSITIONS CONTAINING THE SAME AND USE THEREOF<br/>[FR] COMPOSÉS MODULANT UNE KINASE, COMPOSITIONS LES CONTENANT ET UTILISATION DE CEUX-CI
  申请人：CENTAURUS BIOPHARMA CO LTD

  公开号：WO2013071865A1

  公开（公告）日：2013-05-23

  The invention provides a compound represented by formula (I) which may modulate a kinase, and a pharmaceutical composition thereof, as well as the method for preventing or treating a protein kinase mediated disease or condition.

  该发明提供了一种由式(I)表示的化合物，可以调节激酶，以及其药物组合物，以及预防或治疗蛋白激酶介导的疾病或病况的方法。