3-[(5-bromo-4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one | 205653-36-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 3-[(5-bromo-4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
• CAS: 205653-36-7
• 化学式: C₁₆H₁₄BrCl₂N₃O₂
• 分子量: 431.116
• InChiKey: DESDYIZRCNWKET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[(5-bromo-4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 3.0h， 以80%的产率得到3-{[(4,7-dichlorobenzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-2-(1H)-pyridinone
  参考文献：
  名称：

  The synthesis of several tritiated non-nucleoside, HIV-1 reverse transcriptase inhibitors

  摘要：

  The synthesis of three tritiated reverse transcriptase inhibitors is described herein. These compounds contained the benzoxazole ring linked to a 2-pyridinone ring by an aminomethylene group. The tritiated compounds were synthesized by hydrogenolysis of bromobenzoxazole precursors. The final tritiated compounds had specific activities ranging from 3-10 Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199804)41:4<319::aid-jlcr84>3.0.co;2-s
• 作为产物：
  描述：

  4-bromo-3,6-dichloro-2-nitrophenol 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成 3-[(5-bromo-4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
  参考文献：
  名称：

  The synthesis of several tritiated non-nucleoside, HIV-1 reverse transcriptase inhibitors

  摘要：

  The synthesis of three tritiated reverse transcriptase inhibitors is described herein. These compounds contained the benzoxazole ring linked to a 2-pyridinone ring by an aminomethylene group. The tritiated compounds were synthesized by hydrogenolysis of bromobenzoxazole precursors. The final tritiated compounds had specific activities ranging from 3-10 Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199804)41:4<319::aid-jlcr84>3.0.co;2-s

文献信息

• The synthesis of several tritiated non-nucleoside, HIV-1 reverse transcriptase inhibitors
  作者：Terence G. Hamill、Nancy J. Brenner、Wai-si Eng、H. Donald Burns

  DOI：10.1002/(sici)1099-1344(199804)41:4<319::aid-jlcr84>3.0.co;2-s

  日期：1998.4

  The synthesis of three tritiated reverse transcriptase inhibitors is described herein. These compounds contained the benzoxazole ring linked to a 2-pyridinone ring by an aminomethylene group. The tritiated compounds were synthesized by hydrogenolysis of bromobenzoxazole precursors. The final tritiated compounds had specific activities ranging from 3-10 Ci/mmol.