5-氯-7-甲基-1H-苯并咪唑 | 180508-09-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 5-氯-7-甲基-1H-苯并咪唑
• 中文别名: 6-氯-4-甲基苯并咪唑
• 英文名称: 6-chloro-4-methylbenzimidazole
• 英文别名: 6-Chloro-4-methyl-1H-benzo[d]imidazole；6-chloro-4-methyl-1H-benzimidazole
• CAS: 180508-09-2
• 化学式: C₈H₇ClN₂
• mdl: MFCD02181079
• 分子量: 166.61
• InChiKey: XKWUSIGMAXJOMF-UHFFFAOYSA-N

物化性质

• 沸点：
  400.9±25.0 °C(Predicted)
• 密度：
  1.351±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  5-氯-7-甲基-1H-苯并咪唑 在 sodium hydroxide 、 potassium permanganate 作用下， 以 水 为溶剂， 反应 5.0h， 以40%的产率得到6-氯苯并咪唑-4-羧酸
  参考文献：
  名称：

  Novel benzimidazole-4-carboxylic acid derivatives as potent and selective 5-HT3 receptor ligands

  摘要：

  A series of benzimidazole-4-carboxylic acid derivatives was synthesized and evaluated for affinity at 5-HT3 and 5-HT4 serotoninergic receptors. Compounds 1b, c and j exhibited high affinity for the 5-HT3 receptors (K-i=6.1, 3.7 and 4.9 nM, respectively) and no significant affinity for 5-HT4 (K-i>1000 nM) and 5-HT1A (K-i>10 000 nM) sites. Preliminary studies showed that 1c displayed activity in the two-compartment behavioural model. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00200-4
• 作为产物：
  描述：

  甲酸 、 5-氯-3-甲基-1,2-亚苯基二胺 以 水 为溶剂， 反应 6.0h， 生成 5-氯-7-甲基-1H-苯并咪唑
  参考文献：
  名称：

  Novel benzimidazole-4-carboxylic acid derivatives as potent and selective 5-HT3 receptor ligands

  摘要：

  A series of benzimidazole-4-carboxylic acid derivatives was synthesized and evaluated for affinity at 5-HT3 and 5-HT4 serotoninergic receptors. Compounds 1b, c and j exhibited high affinity for the 5-HT3 receptors (K-i=6.1, 3.7 and 4.9 nM, respectively) and no significant affinity for 5-HT4 (K-i>1000 nM) and 5-HT1A (K-i>10 000 nM) sites. Preliminary studies showed that 1c displayed activity in the two-compartment behavioural model. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00200-4

文献信息

• Thiazolyl-benzimidazoles
  申请人：Boylan John Frederick

  公开号：US20070203210A1

  公开（公告）日：2007-08-30

  The invention is directed to compounds of formula (1) and pharmaceutically acceptable salts thereof, methods for the preparation thereof, and methods of use thereof.

  这项发明涉及公式（1）的化合物及其药用盐，其制备方法和使用方法。
• NOVEL HETEROCYCLIC COMPOUND
  申请人：DAEWOONG PHARMACEUTICAL CO., LTD.

  公开号：US20170088551A1

  公开（公告）日：2017-03-30

  The present invention relates to a compound represented by chemical formula 1, which can be used for the prevention and treatment of diseases caused by abnormality in a prolyl-tRNA synthetase (PRS) activity, or a pharmaceutically acceptable salt thereof, a method for preparing the same, and a pharmaceutical composition comprising the same.

  本发明涉及一种化学式1所代表的化合物，可用于预防和治疗由脯氨酰-tRNA合成酶（PRS）活性异常引起的疾病，或其药用盐，以及制备该化合物的方法和包含该化合物的药物组合物。
• [EN] NOVEL HETEROCYCLIC COMPOUND, ITS PREPARATION METHOD, AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME<br/>[FR] NOUVEAU COMPOSÉ HÉTÉROCYCLIQUE, SON PROCÉDÉ DE PRÉPARATION ET COMPOSITION PHARMACEUTIQUE LE COMPRENANT
  申请人：DAE WOONG PHARMA

  公开号：WO2018147626A1

  公开（公告）日：2018-08-16

  The present invention relates to a heterocyclic compound represented by Chemical Formula 1 that can be used for the prevention or treatment of diseases caused by abnormality in a PRS (prolyl-tRNA synthetase) activity, or a pharmaceutically acceptable salt thereof, a method for preparing the same, and a pharmaceutical composition comprising the same.

  本发明涉及一种由化学式1表示的杂环化合物，可用于预防或治疗由PRS（脯氨酰-tRNA合成酶）活性异常引起的疾病，或其药用可接受的盐，以及制备该化合物的方法和包含该化合物的药物组合物。
• PYRIMIDINONES AS FACTOR XIA INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160096839A1

  公开（公告）日：2016-04-07

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了以下化合物（I）或其立体异构体、互变异构体或药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是选择性因子XIa抑制剂或FXIa和血浆卡利肽酶双重抑制剂。本发明还涉及包含这些化合物的制药组合物以及使用它们治疗血栓栓塞性和/或炎症性疾病的方法。
• MACROCYCLES WITH HETEROCYCLIC P2' GROUPS AS FACTOR XIA INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP3988549A1

  公开（公告）日：2022-04-27

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and these compounds for use in therapy.

  本发明提供了式 (I) 的化合物： 或其立体异构体、同系物或药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性因子 XIa 抑制剂或 FXIa 和血浆球蛋白的双重抑制剂。本发明还涉及包含这些化合物的药物组合物以及这些化合物在治疗中的用途。