1-(2-bromo-5-fluorophenyl)-N-methylmethanamine

• 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: 1-(2-bromo-5-fluorophenyl)-N-methylmethanamine
• 英文别名: N-(2-Bromo-5-fluorobenzyl)-N-methylamine
• 化学式: C₈H₉BrFN
• mdl: MFCD09807033
• 分子量: 218.069
• InChiKey: NOZTVMWWKXEGJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2-bromo-5-fluorophenyl)-N-methylmethanamine 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 碳酸氢钠 作用下， 以 四氢呋喃 、 乙醇 、 水 、 甲苯 为溶剂， 反应 5.0h， 生成 methyl 2‘-(((tert-butoxycarbonyl)(methyl)amino)methyl)-3-chloro-4’-fluoro-[1,1‘-biphenyl]-4-carboxylate
  参考文献：
  名称：

  [EN] COMPOSITIONS AND USES THEREOF
  [FR] COMPOSITIONS ET LEURS UTILISATIONS

  摘要：

  本发明涉及用于治疗导致草酸盐积聚的疾病的组合物和方法，例如原发性高草酸盐尿症1。

  公开号：

  WO2021050555A1
• 作为产物：
  描述：

  2-溴-5-氟苯甲醛 、 甲胺 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 8.5h， 以93%的产率得到1-(2-bromo-5-fluorophenyl)-N-methylmethanamine
  参考文献：
  名称：

  [EN] COMPOSITIONS AND USES THEREOF
  [FR] COMPOSITIONS ET LEURS UTILISATIONS

  摘要：

  本发明涉及用于治疗导致草酸盐积聚的疾病的组合物和方法，例如原发性高草酸盐尿症1。

  公开号：

  WO2021050555A1

文献信息

• Intramolecular Homolytic Substitution of Sulfinates and Sulfinamides
  作者：Julien Coulomb、Victor Certal、Marie-Hélène Larraufie、Cyril Ollivier、Jean-Pierre Corbet、Gérard Mignani、Louis Fensterbank、Emmanuel Lacôte、Max Malacria

  DOI：10.1002/chem.200900942

  日期：2009.10.5

  synthesis of cyclic sulfinates and sulfinamides based on intramolecular homolytic substitution (SHi) at the sulfur atom by aryl or alkyl radicals is described. Both alkyl and benzofused compounds can be accessed directly from easily prepared acyclic precursors. Enantiomerically enriched sulfur‐based heterocycles were formed through an SHi process with inversion of configuration at the sulfur atom. Cyclization

  描述了基于在硫原子上被芳基或烷基自由基的分子内均质取代（S H i）合成环状亚磺酸酯和亚磺酰胺的通用且有效的方法。烷基和苯并稠合的化合物都可以直接从容易制备的无环前体中获得。对映体富集的硫基杂环是通过S H i过程形成的，硫原子上的构型反转。前手性自由基的环化进行的立体化学结果各不相同，具体取决于传入自由基的大小。2-吡啶基和2-喹啉基会生成联芳基化合物，这是由于攻击芳基亚磺酸盐的邻位而不是亲硫取代引起的。
• Compounds and compositions useful for treating disorders related to NTRK
  申请人：BLUEPRINT MEDICINES CORPORATION

  公开号：US10017512B2

  公开（公告）日：2018-07-10

  This disclosure relates to inhibitors of NTRK that are active against wild-type NTRK and its resistant mutants, such as compounds of Formula (I):

  本公开涉及对野生型 NTRK 及其抗性突变体有活性的 NTRK 抑制剂，如式 (I) 化合物：
• Structure-Based Optimization of Azole Antifungal Agents by CoMFA, CoMSIA, and Molecular Docking
  作者：Chunquan Sheng、Wannian Zhang、Haitao Ji、Min Zhang、Yunlong Song、Hui Xu、Jie Zhu、Zhenyuan Miao、Qingfen Jiang、Jianzhong Yao、Youjun Zhou、Jü Zhu、Jiaguo Lü

  DOI：10.1021/jm051211n

  日期：2006.4.1

  In a continuing effort to develop highly potent azole antifungal agents, the three-dimensional quantitative structure-activity relationship methods. CoMFA and CoMSIA, were applied using a set of novel azole antifungal compounds. The binding mode of the compounds at the active site of lanosterol 14 alpha-demethylase was further explored using the flexible docking method. Various hydrophobic, van der Waals,pi-pi stacking, and hydrogen bonding interactions were observed between the azoles and the enzyme. Based on results from the molecular modeling, a receptor-based pharmacophore model was established to guide the rational optimization of the azole antifungal agents. Thus, a total of 57 novel azoles were designed and synthesized by a three-step optimization process. In vitro antifungal assay revealed that the antifungal activities of these novel azoles were greatly improved, which confirmed the reliability of the model from molecular modeling.
• Synthesis and Antitumor Evaluation of a Novel Class of 4-Substituted-1,4-Dihydroisoquinolin-3-ones
  作者：Ting Ma、Wenteng Chen、Guolin Zhang、Yongping Yu

  DOI：10.1021/cc100021t

  日期：2010.7.12

  An efficient method for the solution-phase parallel synthesis of 4-substituted-1,4-dihydroisoquinolin-3-ones is developed. The isoquinolinones were constructed employing an intramolecular Heck reaction, providing full regio- and stereoselectivity. Most of the synthesized compounds showed potent antiproliferative activities against tumor cell lines.
• COMPOUNDS AND COMPOSITIONS USEFUL FOR TREATING DISORDERS RELATED TO NTRK
  申请人：BLUEPRINT MEDICINES CORPORATION

  公开号：US20170066773A1

  公开（公告）日：2017-03-09

  This invention relates to inhibitors of NTRK that are active against wild-type NTRK and its resistant mutants.