(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-acetic acid | 842139-52-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: (2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-acetic acid
• 英文别名: 2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetic acid
• CAS: 842139-52-0
• 化学式: C₁₂H₁₃NO₃
• 分子量: 219.24
• InChiKey: HQRXAFSCJWPEII-UHFFFAOYSA-N

物化性质

• 沸点：
  486.6±28.0 °C(Predicted)
• 密度：
  1.226±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 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：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-acetic acid 在 N-甲基吗啉 、 氯甲酸乙酯 、 羟胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 N-Hydroxy-2-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-acetamide
  参考文献：
  名称：

  Identification of novel potent bicyclic peptide deformylase inhibitors

  摘要：

  Collections of small secondary amines for compound library generation can be efficiently prepared by amide reduction using BH3-THF or Red-Al followed by brief methanolysis, trapping with di-tert-butyl dicarbonate, and deprotection with 4 M HCl in dioxane. The sequence requires no chromatography or distillation and provides multi-gram quantities of pure HCl salts in a short time. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.014
• 作为产物：
  描述：

  1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 在 sodium hydride 、 三氟乙酸 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 (2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-acetic acid
  参考文献：
  名称：

  Identification of novel potent bicyclic peptide deformylase inhibitors

  摘要：

  Collections of small secondary amines for compound library generation can be efficiently prepared by amide reduction using BH3-THF or Red-Al followed by brief methanolysis, trapping with di-tert-butyl dicarbonate, and deprotection with 4 M HCl in dioxane. The sequence requires no chromatography or distillation and provides multi-gram quantities of pure HCl salts in a short time. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.014

文献信息

• Bicyclic compounds and compostions as PDF inhibitors
  申请人：Molteni Valentina

  公开号：US20050197326A1

  公开（公告）日：2005-09-08

  This invention is directed to novel bicyclic compounds, to the uses of these compounds in various medicinal applications, including treating disorders amenable to treatment by peptidyl deformylase inhibitors such as treatment of bacterial infections, and to pharmaceutical compositions comprising these compounds.

  本发明涉及新型双环化合物，以及这些化合物在各种医学应用中的用途，包括治疗适用于肽脱甲基酰基酶抑制剂治疗的疾病，如细菌感染的治疗，并涉及包含这些化合物的制药组合物。
• Bicyclic compounds and compositions as PDF inhibitors
  申请人：IRM LLC

  公开号：US07253164B2

  公开（公告）日：2007-08-07

  This invention is directed to novel bicyclic compounds, to the uses of these compounds in various medicinal applications, including treating disorders amenable to treatment by peptidyl deformylase inhibitors such as treatment of bacterial infections, and to pharmaceutical compositions comprising these compounds.

  本发明涉及新型双环化合物，以及这些化合物在各种医学应用中的用途，包括治疗适用于肽变形酶抑制剂治疗的疾病，例如治疗细菌感染，并涉及包含这些化合物的制药组合物。
• BICYCLIC COMPOUNDS AND COMPOSITIONS AS PDF INHIBITORS
  申请人：Molteni Valentina

  公开号：US20070259852A1

  公开（公告）日：2007-11-08

  This invention is directed to novel bicyclic compounds, to the uses of these compounds in various medicinal applications, including treating disorders amenable to treatment by peptidyl deformylase inhibitors such as treatment of bacterial infections, and to pharmaceutical compositions comprising these compounds.

  本发明涉及新型双环化合物、这些化合物在各种药物应用中的用途，包括治疗适用于肽形变酶抑制剂治疗的疾病，例如治疗细菌感染，并涉及包含这些化合物的制药组合物。
• US7253164B2
  申请人：——

  公开号：US7253164B2

  公开（公告）日：2007-08-07
• US7579363B2
  申请人：——

  公开号：US7579363B2

  公开（公告）日：2009-08-25