5-hydroxy-2-thioxo-2,3-dihydro-4H-1,3-benzoxazin-4-one | 1257411-38-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 英文名称: 5-hydroxy-2-thioxo-2,3-dihydro-4H-1,3-benzoxazin-4-one
• 英文别名: 5-Hydroxy-2-sulfanylidene-1,3-benzoxazin-4-one
• CAS: 1257411-38-3
• 化学式: C₈H₅NO₃S
• 分子量: 195.199
• InChiKey: HRKMFKYRNRLWTK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  90.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  吗啉 、 5-hydroxy-2-thioxo-2,3-dihydro-4H-1,3-benzoxazin-4-one 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以85%的产率得到5-hydroxy-2-morpholin-4-yl-4H-1,3-benzoxazin-4-one
  参考文献：
  名称：

  Synthesis, structural elucidation and DNA-dependant protein kinase and antiplatelet studies of 2-amino-[5, 6, 7, 8-mono and 7, 8-di-substituted]-1,3-benzoxazines

  摘要：

  A number of new 2-amino-[5, 6, 7 and 8]-O-substituted 1,3-benzoxazines, and 2-amino 8-methyl-7-O-substituted-1,3-benzoxazines were synthesized. Thirty one new compounds were tested for their effect on collagen induced platelet aggregation and it was found that the most active compounds were 8-methyl-2-morpholin-4-yl-7-(pyridin-3-ylmethoxy)-4H-1,3-benzoxazin-4-one 9f and 8-methyl-2-morpholin-4-yl-7-(pyridin-4-ylmethoxy)-4H-1,3-benzoxazin-4-one 9j with IC(50) = 2 +/- 1.5 and 4 +/- 2 mu M respectively. Inhibition of DNA-PK activity at concentrations of 1.6-4 mu M were tested for 9 products 5i, 7a-e and 9b, 9f and 9j. Crown Copyright (C) 2010 Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.07.066