6-Fluoro-5-(4-methylpiperazin-1-yl)-2-mercapto-1H-benzimidazole | 216883-20-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 6-Fluoro-5-(4-methylpiperazin-1-yl)-2-mercapto-1H-benzimidazole
• 英文别名: 5-fluoro-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazole-2-thione
• CAS: 216883-20-4
• 化学式: C₁₂H₁₅FN₄S
• 分子量: 266.342
• InChiKey: MKYLKRNGFRXXFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  62.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-Fluoro-5-(4-methylpiperazin-1-yl)-2-mercapto-1H-benzimidazole 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylpiperazin-1-yl)-1H-benzimidazole
  参考文献：
  名称：

  Identification of novel benzimidazole series of potent and selective ORL1 antagonists

  摘要：

  Structure-activity studies on benzimidazole lead 1 obtained from library screening led to the discovery of potent and selective ORL1 antagonist 28, 5-chloro-2-[(1-ethyl-1-methylpropyl) thio]-6-[4-(2-hydroxyethyl) piperazin-1-yl]-1H-benzimidazole, which is structurally distinct from conventional non-peptide antagonists known to date. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.054
• 作为产物：
  描述：

  二硫化碳 、 4-氟-5-(4-甲基哌嗪-1-基)苯-1,2-二胺 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 6-Fluoro-5-(4-methylpiperazin-1-yl)-2-mercapto-1H-benzimidazole
  参考文献：
  名称：

  Identification of novel benzimidazole series of potent and selective ORL1 antagonists

  摘要：

  Structure-activity studies on benzimidazole lead 1 obtained from library screening led to the discovery of potent and selective ORL1 antagonist 28, 5-chloro-2-[(1-ethyl-1-methylpropyl) thio]-6-[4-(2-hydroxyethyl) piperazin-1-yl]-1H-benzimidazole, which is structurally distinct from conventional non-peptide antagonists known to date. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.054

文献信息

• Benzimidazole derivatives as antiulcer agents, process for their
  申请人：Dr. Reddy's Research Foundation

  公开号：US06051570A1

  公开（公告）日：2000-04-18

  This invention particularly relates to novel pyridylmethylsulfinyl benzimidazole represented by the general formula (I), its tautomers, its derivatives, its analogs, its stereoisomers, its polymorphs, its pharmaceutically acceptable salts, its pharmaceutically acceptable solvates and pharmaceutical compositions containing them and the use thereof. ##STR1## The present invention also relates to a process for the preparation of the above said novel pyridylmethylsulfinyl benzimidazoles and pharmaceutical compositions containing them.

  本发明特别涉及一种由通式（I）表示的新型吡啶甲基亚磺酰基苯并咪唑，其互变异构体、衍生物、类似物、立体异构体、多晶形态、药学上可接受的盐、药学上可接受的溶剂和含有它们的制药组合物以及它们的使用。 ##STR1## 本发明还涉及上述新型吡啶甲基亚磺酰基苯并咪唑和含有它们的制药组合物的制备方法。
• NOVEL BENZIMIDAZOLE DERIVATIVES AS ANTIULCER AGENTS, PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  申请人：DR. REDDY'S RESEARCH FOUNDATION

  公开号：EP0983263A1

  公开（公告）日：2000-03-08
• US6051570A
  申请人：——

  公开号：US6051570A

  公开（公告）日：2000-04-18
• [EN] NOVEL BENZIMIDAZOLE DERIVATIVES AS ANTIULCER AGENTS, PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX BENZIMIDAZOLES UTILISES COMME AGENTS ANTIULCEREUX, LEUR PROCEDE DE PREPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：——

  公开号：WO1998054172A1

  公开（公告）日：1998-12-03

  [EN] This invention particularly relates to novel pyridylmethylsulfinyl benzimidazole represented by general formula (I), its tautomers, its derivatives, its analogs, its stereoisomers, its polymorphs, its pharmaceutically acceptable salts, its pharmaceutically acceptable solvates and pharmaceutical compositions containing them and the use thereof. The present invention also relates to a process for the preparation of the above said novel pyridylmethylsulfinyl benzimidazoles.
  [FR] L'invention concerne en particulier un nouveau benzimidazole de pyridylméthylsulfinyle représenté par la formule générale (I), ses tautomères, ses dérivés, ses analogues, ses stéroisomères, ses polymorphes, ses sels pharmaceutiquement acceptables, ses solvates pharmaceutiquement acceptables et des compositions pharmaceutiques les contenant, ainsi que leur utilisation. L'invention se rapporte également à un procédé de préparation desdits nouveaux benzimidazoles de pyridylméthylsulfinyle.
• Identification of novel benzimidazole series of potent and selective ORL1 antagonists
  作者：Osamu Okamoto、Kensuke Kobayashi、Hiroshi Kawamoto、Satoru Ito、Atsushi Satoh、Tetsuya Kato、Izumi Yamamoto、Sayaka Mizutani、Masaya Hashimoto、Atsushi Shimizu、Hiroki Sakoh、Yasushi Nagatomi、Yoshikazu Iwasawa、Hiroyuki Takahashi、Yasuyuki Ishii、Satoshi Ozaki、Hisashi Ohta

  DOI：10.1016/j.bmcl.2008.04.054

  日期：2008.6

  Structure-activity studies on benzimidazole lead 1 obtained from library screening led to the discovery of potent and selective ORL1 antagonist 28, 5-chloro-2-[(1-ethyl-1-methylpropyl) thio]-6-[4-(2-hydroxyethyl) piperazin-1-yl]-1H-benzimidazole, which is structurally distinct from conventional non-peptide antagonists known to date. (C) 2008 Elsevier Ltd. All rights reserved.