2-[(3-aminopropyl)amino]-3,6-dinitro-8-(4'-nitrophenyl)-4H-1-benzopyran-4-one | 849407-38-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: 2-[(3-aminopropyl)amino]-3,6-dinitro-8-(4'-nitrophenyl)-4H-1-benzopyran-4-one
• CAS: 849407-38-1
• 化学式: C₁₈H₁₅N₅O₈
• 分子量: 429.346
• InChiKey: BRDLNEGBOOEBAD-UHFFFAOYSA-N

物化性质

• 沸点：
  625.5±55.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.95
• 重原子数：
  31.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  197.68
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  2-(二甲基氨基)-8-苯基-4H-1-苯并吡喃-4-酮 在 硫酸 、 硝酸 作用下， 以 乙腈 为溶剂， 反应 1.5h， 生成 2-[(3-aminopropyl)amino]-3,6-dinitro-8-(4'-nitrophenyl)-4H-1-benzopyran-4-one
  参考文献：
  名称：

  Synthesis and hybridization properties of the conjugates of oligonucleotides and stabilization agents. Part 3☆

  摘要：

  New compounds having tri- or pentamethylenamine linker functions were synthesized. These derivatives were covalently attached through the 5'-phosphoramide linkage to heptanucleotide pd(CCAAACA). Complementary complexes of the octanucleotide pd(TGTTTGGC) and above oligonucleotide conjugates were tested for their thermodynamic response. The T-m data and thermodynamic parameters for complex formation confirmed the ability of chromone (gamma-pyrone) derivatives to stabilize strongly the 7-mer/8-mer complementary complex. Moreover, benzochromone (naphthopyrane) and, surprisingly, tetrallydropyrimidinethanone derivatives showed the capacity of stabilizing this 7-mer/8-mer complementary complex. The effect of all these compounds on the stability of the oligonucleotide complexes (DeltaG at 37degreesC ranged from - 1.2 to -2.0 kcal/mol) was shown to be comparable to the effect of one nucleotide base pair and similar to the effect (DeltaDeltaG at 37degreesC ranged from -1.5 to -2.0 kcal/mol) found for acridine-oligonucleotide conjugates, which served as a reference in this study. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.12.030