(9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetic acid | 1310699-88-7

• 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: (9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetic acid
• 英文别名: 2-(9-chloro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
• CAS: 1310699-88-7
• 化学式: C₁₂H₁₂ClNO₃
• 分子量: 253.685
• InChiKey: HECCGEVKPDNPRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 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：
  57.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetic acid 、 (S)-(-)- α-甲基苄胺 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 为溶剂， 以87%的产率得到2-(9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
  参考文献：
  名称：

  Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams

  摘要：

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.

  DOI：

  10.1021/jo2008725
• 作为产物：
  描述：

  8-氯-Alpha-四氢萘酮 在 盐酸羟胺 、 sodium acetate 、 sodium hydride 、 sodium hydroxide 作用下， 以 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 (9-chloro-2-oxo-2,3,4,5-tetrahydro-1H-1-benzoazepin-1-yl)acetic acid
  参考文献：
  名称：

  Isolation and Characterization of Atropisomers of Seven-Membered-Ring Benzolactams

  摘要：

  The atropisomeric properties of seven-membered-ring benzolactams (7a-c and 8a) [1,5-benzodiazepin-2-one (a), 1,5-benzothiazepin-4-one (b), and 1-benzazepin-2-one (c)] were examined. The atropisomers were isolated as the diastereomers with an (S)-phenethylamide moiety, which were characterized by X-ray crystallography, and the barriers to their interconversion were clarified.

  DOI：

  10.1021/jo2008725