10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine | 36916-14-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine
• 英文别名: 10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino[3,2-d]-s-triazolo[4,3-a][1,4]benzodiazepine；Alprazolam 5,6-Epoxide；14-chloro-9-methyl-2-phenyl-3-oxa-4,7,8,10-tetrazatetracyclo[9.4.0.02,4.06,10]pentadeca-1(11),6,8,12,14-pentaene
• CAS: 36916-14-0
• 化学式: C₁₇H₁₃ClN₄O
• 分子量: 324.769
• InChiKey: MUTIVUARSOHRRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  46.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  10-chloro-6-methyl-11b-phenyl-3H,11bH-oxazirino<3,2-d>-s-triazolo<4,3-a><1,4>benzodiazepine 以 均三甲苯 为溶剂， 反应 0.25h， 以15.7%的产率得到阿普唑仑 5-氧化物
  参考文献：
  名称：

  8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4

  摘要：

  A series of 8-chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4 was prepared and evaluated for antianxiety potential. It was found that substitution at this position generally decreased the activity in this series.

  DOI：

  10.1021/jm00180a012
• 作为产物：
  描述：

  阿普唑仑 在 间氯过氧苯甲酸 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以6.3%的产率得到阿普唑仑 5-氧化物
  参考文献：
  名称：

  8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4

  摘要：

  A series of 8-chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4 was prepared and evaluated for antianxiety potential. It was found that substitution at this position generally decreased the activity in this series.

  DOI：

  10.1021/jm00180a012

文献信息

• HESTER J. B. JR.; RUDZIK A. D.; VOIGTLANDER P. F. VON, J. MED. CHEM., 1980, 23, NO 6, 643-647
  作者：HESTER J. B. JR.、 RUDZIK A. D.、 VOIGTLANDER P. F. VON

  DOI：——

  日期：——
• 8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4
  作者：Jackson B. Hester、Allan D. Rudzik、Philip F. VonVoigtlander

  DOI：10.1021/jm00180a012

  日期：1980.6

  A series of 8-chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepines with substituents at C-4 was prepared and evaluated for antianxiety potential. It was found that substitution at this position generally decreased the activity in this series.