6-(4-methylfurazanyl-3)-4H-pyrazolo[3,4-c]furazan | 378777-57-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-(4-methylfurazanyl-3)-4H-pyrazolo[3,4-c]furazan
• 英文别名: 4H-Pyrazolo[3,4-c]-1,2,5-oxadiazole, 6-(4-methyl-1,2,5-oxadiazol-3-yl)-；6-(4-methyl-1,2,5-oxadiazol-3-yl)-4H-pyrazolo[3,4-c][1,2,5]oxadiazole
• CAS: 378777-57-2
• 化学式: C₆H₄N₆O₂
• 分子量: 192.137
• InChiKey: ZBRZNVQHWPQVKA-UHFFFAOYSA-N

物化性质

• 沸点：
  293.2±50.0 °C(Predicted)
• 密度：
  2.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  6-(4-methylfurazanyl-3)-4H-pyrazolo[3,4-c]furazan 在 硫酸 、 硝酸 作用下， 反应 0.33h， 以74%的产率得到6-(4-methylfurazanyl-3)-4-nitropyrazolo[3,4-c]furazan
  参考文献：
  名称：

  Ring-opening and recyclization of 3,4-diacylfuroxans by nitrogen nucleophiles

  摘要：

  Interaction of 3,4-diacylfuroxans with hydroxylamine hydrochloride results in the formation of substituted 4,5-bis (hydroximino)-4,5-dihydroisoxazoles, whereas the reaction of 3,4-bis(4-methylfurazanoyl-3)furoxan with hydrazine hydrate in acetic acid affords 3-[4,5-bis(hydroximino)-4,5-dihydro-]H-pyrazol-3-yl]-4-methylfurazan. N-Acyl-, N-nitro-, N-alkyl- and N-adamantyl derivatives of the latter compound have been synthesized. X-Ray structure determinations together with density functional theoretical calculations are reported. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01633-2
• 作为产物：
  描述：

  6-(4-methylfurazanyl-3)-4-acetylpyrazolo[3,4-c]furazan 在 sodium hydroxide 作用下， 以90%的产率得到6-(4-methylfurazanyl-3)-4H-pyrazolo[3,4-c]furazan
  参考文献：
  名称：

  Ring-opening and recyclization of 3,4-diacylfuroxans by nitrogen nucleophiles

  摘要：

  Interaction of 3,4-diacylfuroxans with hydroxylamine hydrochloride results in the formation of substituted 4,5-bis (hydroximino)-4,5-dihydroisoxazoles, whereas the reaction of 3,4-bis(4-methylfurazanoyl-3)furoxan with hydrazine hydrate in acetic acid affords 3-[4,5-bis(hydroximino)-4,5-dihydro-]H-pyrazol-3-yl]-4-methylfurazan. N-Acyl-, N-nitro-, N-alkyl- and N-adamantyl derivatives of the latter compound have been synthesized. X-Ray structure determinations together with density functional theoretical calculations are reported. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01633-2