6-amino-7-nitrophthalazine-1,4(2H,3H)dione | 52412-83-6

• 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: 6-amino-7-nitrophthalazine-1,4(2H,3H)dione
• 英文别名: 6-amino-7-nitro-2,3-dihydro-phthalazine-1,4-dione；6-Amino-7-nitro-2,3-dihydrophthalazine-1,4-dione
• CAS: 52412-83-6
• 化学式: C₈H₆N₄O₄
• 分子量: 222.16
• InChiKey: IPZYVKNASCJKLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  16
• 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：
  130
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  6-amino-7-nitrophthalazine-1,4(2H,3H)dione 在 亚硝基硫酸 作用下， 反应 1.0h， 生成
  参考文献：
  名称：

  Chemiluminescence properties of isoluminol related mono azo disperse dyes: Experimental and DFT based approach to photophysical properties

  摘要：

  A six novel isoluminol derivatives containing azo unit were synthesized by coupling different N,N-disubstituted anilines with the diazotized 5-nitro and 7-nitro-6-amino-2,3-dihydrophthalazine-1,4-dione. The chemiluminescent properties were studied in hydrogen peroxide, potassium hexacyanoferrate(III) and sodium hydroxide solution. The chemiluminescence properties were compared with the standard isoluminol systems it was observed that the chemiluminescence properties of the novel derivatives were nearly same to isoluminol. The geometries of the synthesized disperse dyes for their azo and hydrazone tautomeric forms were optimized using density functional theory and their electronic excitation properties were evaluated using density functional theory and time dependent density functional theory. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2014.12.019