3-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamido)propanoic acid | 927869-63-4

• 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: 3-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamido)propanoic acid
• 英文别名: 3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanoic acid
• CAS: 927869-63-4
• 化学式: C₁₃H₁₆N₂O₅S
• mdl: MFCD14281246
• 分子量: 312.346
• InChiKey: CVRRJYCKLIYHFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  6

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2-氧代-2,3,4,5-四氢-1H-1-BENZ氮杂卓-7-磺酰氯	2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-sulfonyl chloride	927869-56-5	C10H10ClNO3S	259.713
  1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮	2,3,4,5-tetrahydro-1H-1-benzo[b]azepin-2-one	4424-80-0	C10H11NO	161.203

反应信息

• 作为反应物：
  描述：

  3-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamido)propanoic acid 、 四氢异喹啉 在 N,N'-羰基二咪唑 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以67%的产率得到N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
  参考文献：
  名称：

  Synthesis of 7‐Sulfamoyl‐substituted 2‐Oxo‐2,3,4,5‐tetrahydro‐1H‐benzo[b]azepines

  摘要：

  Sulfochlorination of 2-oxo-2,3,4,5-tetrahydro-1H-benzo[b] azepine led to regioselective formation of the corresponding 7-chlorosulfonyl derivative. Starting from this reagent, a large number of substituted 2-oxo-7-sulfamoyl- 2,3,4,5-tetrahydro-1H-benzo[ b] azepines were obtained. This approach is amenable to combinatorial production of the title compounds, which possess promising therapeutic potential.

  DOI：

  10.1080/00397910600943493
• 作为产物：
  描述：

  1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 在 氯磺酸 、 sodium hydroxide 作用下， 以 四氯化碳 为溶剂， 反应 4.0h， 生成 3-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamido)propanoic acid
  参考文献：
  名称：

  Synthesis of 7‐Sulfamoyl‐substituted 2‐Oxo‐2,3,4,5‐tetrahydro‐1H‐benzo[b]azepines

  摘要：

  Sulfochlorination of 2-oxo-2,3,4,5-tetrahydro-1H-benzo[b] azepine led to regioselective formation of the corresponding 7-chlorosulfonyl derivative. Starting from this reagent, a large number of substituted 2-oxo-7-sulfamoyl- 2,3,4,5-tetrahydro-1H-benzo[ b] azepines were obtained. This approach is amenable to combinatorial production of the title compounds, which possess promising therapeutic potential.

  DOI：

  10.1080/00397910600943493

文献信息

• Synthesis of 7‐Sulfamoyl‐substituted 2‐Oxo‐2,3,4,5‐tetrahydro‐1<i>H</i>‐benzo[<i>b</i>]azepines
  作者：Mikhail V. Dorogov、Sergey A. Ivanovsky、Maria Y. Khakhina、Dmitry V. Kravchenko、Sergey E. Tkachenko、Alexandre V. Ivachtchenko

  DOI：10.1080/00397910600943493

  日期：2006.11.1

  Sulfochlorination of 2-oxo-2,3,4,5-tetrahydro-1H-benzo[b] azepine led to regioselective formation of the corresponding 7-chlorosulfonyl derivative. Starting from this reagent, a large number of substituted 2-oxo-7-sulfamoyl- 2,3,4,5-tetrahydro-1H-benzo[ b] azepines were obtained. This approach is amenable to combinatorial production of the title compounds, which possess promising therapeutic potential.