6-methyl-7-methylamino-6H-imidazo[1,5-c]imidazole-1,3,5-trione | 630112-49-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 6-methyl-7-methylamino-6H-imidazo[1,5-c]imidazole-1,3,5-trione
• 英文别名: 6-Methyl-7-(methylamino)imidazo[1,5-c]imidazole-1,3,5-trione；6-methyl-7-(methylamino)imidazo[1,5-c]imidazole-1,3,5-trione
• CAS: 630112-49-1
• 化学式: C₇H₈N₄O₃
• 分子量: 196.166
• InChiKey: UGQFCVOMAFOTGQ-UHFFFAOYSA-N

物化性质

• 熔点：
  416-420 °C (decomp)
• 密度：
  1.63±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  81.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  6-methyl-7-methylamino-6H-imidazo[1,5-c]imidazole-1,3,5-trione 在 溶剂黄146 作用下， 反应 0.17h， 以100%的产率得到7,9-二氢-3,9-二甲基-1H-嘌呤-2,6,8(3H)-三酮
  参考文献：
  名称：

  An Unusual Oxidative Ring Transformation of Purine to Imidazo[1,5-c]imidazole

  摘要：

  Reevaluation of products derived from 3,9-dimethyluric acid in a chlorination-reductive dechlorinaton sequence has demonstrated unequivocally that they are not purines. Spectroscopic and degradative evidence, in conjunction with position-labeling NMR studies, revealed an unprecedented oxidative ring transformation pathway involving the key purine-to-imidazo[1,5-c]imidazole rearrangement.

  DOI：

  10.1021/ol035429k
• 作为产物：
  描述：

  7,9-二氢-3,9-二甲基-1H-嘌呤-2,6,8(3H)-三酮 在 氯 、 sodium thiosulfate 、 溶剂黄146 、 potassium iodide 作用下， 以 水 为溶剂， 反应 0.67h， 生成 6-methyl-7-methylamino-6H-imidazo[1,5-c]imidazole-1,3,5-trione
  参考文献：
  名称：

  An Unusual Oxidative Ring Transformation of Purine to Imidazo[1,5-c]imidazole

  摘要：

  Reevaluation of products derived from 3,9-dimethyluric acid in a chlorination-reductive dechlorinaton sequence has demonstrated unequivocally that they are not purines. Spectroscopic and degradative evidence, in conjunction with position-labeling NMR studies, revealed an unprecedented oxidative ring transformation pathway involving the key purine-to-imidazo[1,5-c]imidazole rearrangement.

  DOI：

  10.1021/ol035429k

文献信息

• An Unusual Oxidative Ring Transformation of Purine to Imidazo[1,5-<i>c</i>]imidazole
  作者：Nevenka Poje、Mirko Poje

  DOI：10.1021/ol035429k

  日期：2003.11.1

  Reevaluation of products derived from 3,9-dimethyluric acid in a chlorination-reductive dechlorinaton sequence has demonstrated unequivocally that they are not purines. Spectroscopic and degradative evidence, in conjunction with position-labeling NMR studies, revealed an unprecedented oxidative ring transformation pathway involving the key purine-to-imidazo[1,5-c]imidazole rearrangement.