tert-butyl 4-(4,5-diamino-2-fluorophenyl)piperazine-1-carboxylate | 216883-23-7

• 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: tert-butyl 4-(4,5-diamino-2-fluorophenyl)piperazine-1-carboxylate
• 英文别名: 4-(4,5-diamino-2-fluorophenyl)piperazine-1-carboxylic acid tert-butyl ester
• CAS: 216883-23-7
• 化学式: C₁₅H₂₃FN₄O₂
• 分子量: 310.372
• InChiKey: ZDLQTEJAXRTFJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  84.8
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  二硫化碳 、 tert-butyl 4-(4,5-diamino-2-fluorophenyl)piperazine-1-carboxylate 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 生成 6-Fluoro-5-(4-t-butyloxycarbonylpiperazin-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
• 作为产物：
  描述：

  tert-butyl 4-(5-amino-2-fluoro-4-nitrophenyl)piperazine-1-carboxylate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 22.0 ℃ 、100.0 kPa 条件下， 反应 16.0h， 生成 tert-butyl 4-(4,5-diamino-2-fluorophenyl)piperazine-1-carboxylate
  参考文献：
  名称：

  PYRAZOLYLBENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM AND USE THEREOF

  摘要：

  该公开涉及式(I)的化合物：其中R1、R2、R3、R4和R5如公开所定义，以及含有它们的组合物以及将其用作药物，特别是抗癌剂的用途。该公开还涉及制备式(I)的化合物的过程以及反应中间体。

  公开号：

  US20090197866A1

文献信息

• [EN] SUBSTITUTED BENZIMIDAZOLE CARBOXAMIDES AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS<br/>[FR] BENZIMIDAZOLE CARBOXAMIDES SUBSTITUÉS ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：BIAL BIOTECH INVEST INC

  公开号：WO2021055591A1

  公开（公告）日：2021-03-25

  The invention provides substituted benzimidazole carboxamides and related compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat a medical disorder, e.g., cancer, lysosomal storage disorder, neurodegenerative disorder, inflammatory disorder, in a patient.

  这项发明提供了替代苯并咪唑羧酰胺及相关化合物，含有这些化合物的组合物，医疗工具包，以及使用这些化合物和组合物治疗患者的医疗疾病的方法，例如癌症、溶酶体贮积症、神经退行性疾病、炎症性疾病。
• PYRAZOLYLBENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM AND USE THEREOF
  申请人：CHERRIER Marie-Pierre

  公开号：US20090197866A1

  公开（公告）日：2009-08-06

  The disclosure relates to compounds of formula (I): wherein R 1 , R 2 , R 3 , R 4 , and R 5 are as defined in the disclosure, to the compositions containing them and to the use thereof as medicaments, in particular as anticancer agents. The disclosure also relates to the process for preparing the compounds of formula (I) and to reaction intermediates.

  该公开涉及式(I)的化合物：其中R1、R2、R3、R4和R5如公开所定义，以及含有它们的组合物以及将其用作药物，特别是抗癌剂的用途。该公开还涉及制备式(I)的化合物的过程以及反应中间体。
• Pyrazolylbenzimidazole derivatives, compositions containing them and use thereof
  申请人：Cherrier Marie-Pierre

  公开号：US09126969B2

  公开（公告）日：2015-09-08

  The disclosure relates to compounds of formula (I): wherein R1, R2, R3, R4, and R5 are as defined in the disclosure, to the compositions containing them and to the use thereof as medicaments, in particular as anticancer agents. The disclosure also relates to the process for preparing the compounds of formula (I) and to reaction intermediates.

  本公开涉及式(I)的化合物：其中R1、R2、R3、R4和R5如本公开所定义，以及包含它们的组合物和将它们用作药物，特别是抗癌剂的用途。本公开还涉及制备式(I)化合物的过程以及反应中间体。
• US9126969B2
  申请人：——

  公开号：US9126969B2

  公开（公告）日：2015-09-08
• 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.