tert-Butyl 2-chloro-4-fluoro-1H-1,3-benzimidazole-1-carboxylate | 256519-12-7

• 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: tert-Butyl 2-chloro-4-fluoro-1H-1,3-benzimidazole-1-carboxylate
• 英文别名: 1,1-Dimethylethyl 2-chloro-4-fluoro-1H-benzimidazole-1-carboxylate；tert-butyl 2-chloro-4-fluorobenzimidazole-1-carboxylate
• CAS: 256519-12-7
• 化学式: C₁₂H₁₂ClFN₂O₂
• 分子量: 270.691
• InChiKey: LOXPXCGKEOIPLN-UHFFFAOYSA-N

物化性质

• 沸点：
  371.4±34.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  螺[异苯并呋喃-1(3H),4'-哌啶]-3-酮盐酸盐 、 tert-Butyl 2-chloro-4-fluoro-1H-1,3-benzimidazole-1-carboxylate 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Design, syntheses, and structure–activity relationships of novel NPY Y5 receptor antagonists: 2-{3-Oxospiro[isobenzofuran-1(3H),4′-piperidin]-1′-yl}benzimidazole derivatives

  摘要：

  Design, syntheses, and structure-activity relationships of a novel class of 2-{3-oxospiro[isobenzofuran-1(3H),4'-piperidin]-1'-yl}benzimidazole NPY Y5 receptor antagonists are described. The benzimidazole structures were newly designed based on the urea linkage of our prototype Y5 receptor antagonists (2 and 3). By optimizing substituents on the benzimidazole core part of the lead compound 5a, we were able to develop a potent, orally available, and brain-penetrable Y5 selective antagonist (5k). Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.018
• 作为产物：
  描述：

  2-氯-4-氟-(9ci)-1H-苯并咪唑 生成 tert-Butyl 2-chloro-4-fluoro-1H-1,3-benzimidazole-1-carboxylate 、 tert-butyl 2-chloro-5-methoxy-1H-benzo[d]imidazole-1-carboxylate
  参考文献：
  名称：

  FKBP inhibitors

  摘要：

  式(I)的化合物，其盐和溶剂化合物，其中取代基如本说明中所述，是FKBP抑制剂。

  公开号：

  US06166011A1

文献信息

• Design, syntheses, and structure–activity relationships of novel NPY Y5 receptor antagonists: 2-{3-Oxospiro[isobenzofuran-1(3H),4′-piperidin]-1′-yl}benzimidazole derivatives
  作者：Yoshio Ogino、Norikazu Ohtake、Yoshikazu Nagae、Kenji Matsuda、Minoru Moriya、Takuya Suga、Makoto Ishikawa、Maki Kanesaka、Yuko Mitobe、Junko Ito、Tetsuya Kanno、Akane Ishihara、Hisashi Iwaasa、Tomoyuki Ohe、Akio Kanatani、Takehiro Fukami

  DOI：10.1016/j.bmcl.2008.08.018

  日期：2008.9

  Design, syntheses, and structure-activity relationships of a novel class of 2-3-oxospiro[isobenzofuran-1(3H),4'-piperidin]-1'-yl}benzimidazole NPY Y5 receptor antagonists are described. The benzimidazole structures were newly designed based on the urea linkage of our prototype Y5 receptor antagonists (2 and 3). By optimizing substituents on the benzimidazole core part of the lead compound 5a, we were able to develop a potent, orally available, and brain-penetrable Y5 selective antagonist (5k). Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.
• FKBP inhibitors
  申请人：Pfizer Inc

  公开号：US06166011A1

  公开（公告）日：2000-12-26

  Compounds of formula (I), their salts and solvates, wherein the substituents are as described herein, are FKBP inhibitors. ##STR1##

  式(I)的化合物，其盐和溶剂化合物，其中取代基如本说明中所述，是FKBP抑制剂。