2-methyl-5-trifluoromethylsulfonylbenzimidazole | 98589-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-methyl-5-trifluoromethylsulfonylbenzimidazole
• 英文别名: 2-methyl-5-trifluoromethanesulfonyl-1(3)H-benzimidazole；2-Methyl-5-trifluormethansulfonyl-1(3)H-benzimidazol；2-Methyl-5-[(trifluoromethyl)sulphonyl]-1H-benzimidazole；2-methyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
• CAS: 98589-22-1
• 化学式: C₉H₇F₃N₂O₂S
• 分子量: 264.228
• InChiKey: OSLKFJKMDUSFIT-UHFFFAOYSA-N

物化性质

• 熔点：
  153 °C
• 沸点：
  458.0±45.0 °C(Predicted)
• 密度：
  1.558±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  71.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  氟里昂-22 、 2-methyl-5-trifluoromethylsulfonylbenzimidazole 在 氢氧化钾 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 5.0h， 以34%的产率得到1-difluoromethyl-2-methyl-5-trifluoromethylsulfonylbenzimidazole
  参考文献：
  名称：

  Difluoromethylation of Heterocyclic Compounds Containing an N=C-C Ambident Nucleophilic System

  摘要：

  氯二氟甲烷在碱性介质中与具有 N=C-C 邻位亲核体系的杂环化合物反应，获得了新的含氟阴离子染料。

  DOI：

  10.1007/s11178-005-0182-2
• 作为产物：
  描述：

  2-氨基-4-[(三氟甲基)磺酰基]苯胺 、 乙酸酐 在 盐酸 作用下， 生成 2-methyl-5-trifluoromethylsulfonylbenzimidazole
  参考文献：
  名称：

  Jagupol'skii; Marenez, Zhurnal Obshchei Khimii, 1959, vol. 29, p. 278,280; engl. Ausg. S. 281, 283

  摘要：

  DOI：

文献信息

• SUBSTITUTED PURINE AND 7-DEAZAPURINE COMPOUNDS
  申请人：EPIZYME, INC.

  公开号：US20150366893A1

  公开（公告）日：2015-12-24

  The present invention relates to substituted purine and 7-deazapurine compounds. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.

  本发明涉及取代嘌呤和7-脱氮嘌呤化合物。本发明还涉及含有这些化合物的制药组合物以及通过向需要这些化合物和制药组合物的受试者施用这些化合物和制药组合物来治疗DOT1介导的蛋白质甲基化参与的疾病，例如癌症和神经系统疾病的方法。
• INHIBITION AND ENHANCEMENT OF REPROGRAMMING BY CHROMATIN MODIFYING ENZYMES
  申请人：Children's Medical Center Corporation

  公开号：US20140242046A1

  公开（公告）日：2014-08-28

  Methods and compositions are provided for the production of stem cells and induced pluripotent stem cells, and for uses thereof.
• Combination Therapy for Treating Cancer
  申请人：Epizyme, Inc.

  公开号：US20140323421A1

  公开（公告）日：2014-10-30

  The present invention relates to compositions comprising inhibitors of human histone methyltransferase DOT1L and one or more therapeutic agents, particularly anticancer agents, and methods of combination therapy for administering to subjects in need thereof for the treatment of cancer.
• INHIBITORS OF PROTEIN METHYLTRANSFERASE DOT1L AND METHODS OF USE THEREOF
  申请人：Epizyme, Inc.

  公开号：US20150284422A1

  公开（公告）日：2015-10-08

  The present invention relates to DOT1L inhibitors and methods of identifying, designing, or optimizing them. The present invention also relates to crystals of DOT1L-inhibitor complexes, the crystal structures thereof, and the use of the crystal structures. Also disclosed are pharmaceutical compositions containing these DOT1L inhibitors and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer and neurological disorders, by administering these compounds and pharmaceutical compositions to subjects in need thereof.
• DOT1L INHIBITORS FOR USE IN THE TREATMENT OF LEUKEMIA
  申请人：EPIZYME, INC.

  公开号：US20150342979A1

  公开（公告）日：2015-12-03

  The present invention relates to DOT1L inhibitors. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating disorders in which DOT1-mediated protein methylation plays a part, such as cancer, by administering these compounds and pharmaceutical compositions to subjects in need thereof.