3-methyl-5H-indazolo[3,2-b]benzo[d]-1,3-oxazine-9-carboxylic acid | 1004530-83-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 3-methyl-5H-indazolo[3,2-b]benzo[d]-1,3-oxazine-9-carboxylic acid
• 英文别名: 3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxylic acid
• CAS: 1004530-83-9
• 化学式: C₁₆H₁₂N₂O₃
• 分子量: 280.283
• InChiKey: XEFRNYRAOYPFKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-methyl-5H-indazolo[3,2-b]benzo[d]-1,3-oxazine-9-carboxylic acid 、 L-氨基丙醇 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 N-[(2S)-1-hydroxypropan-2-yl]-3-methyl-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
  参考文献：
  名称：

  A Facile Synthesis of New 5H-Indazolo[3,2-b]benzo[d]-1,3-oxazines via One-Pot Intramolecular Bis-heterocyclizations

  摘要：

  [GRAPHICS]The parent 5H-indazolo[3,2-b]benzo[d]-1,3-oxazine heterocycle as well as a series of novel analogues have been synthesized utilizing two subsequent intramolecular heterocyclizations in one pot. A variety of diversity groups were added to explore the scope of this reaction and to provide a number of new compounds for biological screening.

  DOI：

  10.1021/jo702067z
• 作为产物：
  描述：

  4-((4-methyl-2-(hydroxymethyl)phenylamino)methyl)-3-nitrobenzoic acid 在 氢氧化钾 作用下， 以 水 、 异丙醇 为溶剂， 反应 12.0h， 生成 3-methyl-5H-indazolo[3,2-b]benzo[d]-1,3-oxazine-9-carboxylic acid
  参考文献：
  名称：

  A Facile Synthesis of New 5H-Indazolo[3,2-b]benzo[d]-1,3-oxazines via One-Pot Intramolecular Bis-heterocyclizations

  摘要：

  [GRAPHICS]The parent 5H-indazolo[3,2-b]benzo[d]-1,3-oxazine heterocycle as well as a series of novel analogues have been synthesized utilizing two subsequent intramolecular heterocyclizations in one pot. A variety of diversity groups were added to explore the scope of this reaction and to provide a number of new compounds for biological screening.

  DOI：

  10.1021/jo702067z

文献信息

• A Facile Synthesis of New 5<i>H</i>-Indazolo[3,2-<i>b</i>]benzo[<i>d</i>]-1,3-oxazines via One-Pot Intramolecular Bis-heterocyclizations
  作者：Jeffrey D. Butler、Danielle M. Solano、Lori I. Robins、Makhluf J. Haddadin、Mark J. Kurth

  DOI：10.1021/jo702067z

  日期：2008.1.1

  [GRAPHICS]The parent 5H-indazolo[3,2-b]benzo[d]-1,3-oxazine heterocycle as well as a series of novel analogues have been synthesized utilizing two subsequent intramolecular heterocyclizations in one pot. A variety of diversity groups were added to explore the scope of this reaction and to provide a number of new compounds for biological screening.