2-amino-4-oxo-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid (2-fluoro-4-methoxyphenyl)amide | 380365-94-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-amino-4-oxo-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid (2-fluoro-4-methoxyphenyl)amide
• 英文别名: 2-Amino-N-(2-fluoro-4-methoxyphenyl)-4-oxo-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxamide；2-amino-N-(2-fluoro-4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-1H-cyclohepta[b]pyrrole-3-carboxamide
• CAS: 380365-94-6
• 化学式: C₁₇H₁₈FN₃O₃
• 分子量: 331.347
• InChiKey: PRFFXHWBCUFYNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  97.2
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  在 tin(ll) chloride 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以17.5 mg的产率得到2-amino-4-oxo-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrole-3-carboxylic acid (2-fluoro-4-methoxyphenyl)amide
  参考文献：
  名称：

  Structural Determination of a Process Impurity in a Furan−Pyrrole Heteroatom Exchange Reaction

  摘要：

  Electron-deficient pyrrole (1) was derivatized by diazotization with p-nitrobenzene diazonium chloride. Reduction of the diazo intermediates gave 2- and 1-aminopyrroles (3 and 4). The 2-aminopyrrole (3) was determined to be the process impurity formed during a furan-pyrrole heteroatom exchange reaction. An oxidative mechanism for the impurity formation was hypothesized. Nitrogen sparging of the reaction mixture prior to heating eliminated formation of 3.

  DOI：

  10.1021/op010227u

文献信息

• Structural Determination of a Process Impurity in a Furan−Pyrrole Heteroatom Exchange Reaction
  作者：Bryan Li、Narasimhan Kasthurikrishnan、John A. Ragan、Gregory R. Young

  DOI：10.1021/op010227u

  日期：2002.1.1

  Electron-deficient pyrrole (1) was derivatized by diazotization with p-nitrobenzene diazonium chloride. Reduction of the diazo intermediates gave 2- and 1-aminopyrroles (3 and 4). The 2-aminopyrrole (3) was determined to be the process impurity formed during a furan-pyrrole heteroatom exchange reaction. An oxidative mechanism for the impurity formation was hypothesized. Nitrogen sparging of the reaction mixture prior to heating eliminated formation of 3.