4,5-Dinitrosalicylonitril | 57764-53-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4,5-Dinitrosalicylonitril
• 英文别名: 2-hydroxy-4,5-dinitrobenzonitrile
• CAS: 57764-53-1
• 化学式: C₇H₃N₃O₅
• 分子量: 209.118
• InChiKey: JNZKBJQWOGZISZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  136
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5,6-dinitrobenzisoxazole 在 antibody 34E₄ 作用下， 以 phosphate buffer 为溶剂， 生成 4,5-Dinitrosalicylonitril
  参考文献：
  名称：

  Nonspecific Medium Effects versus Specific Group Positioning in the Antibody and Albumin Catalysis of the Base-Promoted Ring-Opening Reactions of Benzisoxazoles

  摘要：

  The mechanisms by which solvents, antibodies, and albumins influence the rates of base-catalyzed reactions of benzisoxazoles have been explored theoretically. New experimental data on substituent effects and rates of reactions in several solvents, in an antibody, and in an albumin are reported. Quantum mechanical calculations were carried out for the reactions in water and acetonitrile, and docking of the transition state into a homology model of antibody 34E4 and an X-ray structure of human serum albumin was accomplished. A microenvironment made up of catalytic polar groups (glutamate in antibody 34E4 and lysine in human serum albumin) surrounded by relatively nonpolar groups is present in both catalytic proteins.

  DOI：

  10.1021/ja0490727