4-phenyl-amino-7-nitro-quinazoline hydrochloride | 1426843-51-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-phenyl-amino-7-nitro-quinazoline hydrochloride
• CAS: 1426843-51-7
• 化学式: C₁₄H₁₀N₄O₂*ClH
• 分子量: 302.72
• InChiKey: XGPZVOQABGCBLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  80.95
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-phenyl-amino-7-nitro-quinazoline hydrochloride 在 铁粉 作用下， 以 乙醇 、 水 、 溶剂黄146 为溶剂， 反应 1.0h， 以71.7%的产率得到N⁴-phenylquinazoline-4,7-diamin
  参考文献：
  名称：

  Vibrational Spectroscopic Investigation and Theoretical Calculations of (E)-3-Phenyl-N-[4-(Phenyl-Amino) Quinazoline-7-yl] Acrylamide

  摘要：

  Optimized geometrical structure and harmonic vibration frequencies of prior synthesized (E)-3-phenyl-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide were computed by ab initio HF and DFT/B3LYP methods using both 6-31G* and 6-311G** basis sets and the Moller-Plesset second-order perturbation (MP2) method merely at the 6-31G* level. The infrared (IR) spectrum of the title compound has been measured in the range of 400-4000 cm(-1) Complete vibrational assignments of the IR spectra were proposed. Moreover, the calculated wavenumbers of the title compound were compared with the experimental data. The correlation analyses indicate that good linearity relationships exist between the scaled theoretical vibration frequencies and the experimental values. Additionally, the atoms in molecules (AIM) method was applied to explore the possible intramolecular interactions in the title compound.

  DOI：

  10.1080/00387010.2011.650812
• 作为产物：
  描述：

  4-氯-7-硝基喹唑啉 、 苯胺 以 异丙醇 为溶剂， 反应 2.0h， 以68.2%的产率得到4-phenyl-amino-7-nitro-quinazoline hydrochloride
  参考文献：
  名称：

  Vibrational Spectroscopic Investigation and Theoretical Calculations of (E)-3-Phenyl-N-[4-(Phenyl-Amino) Quinazoline-7-yl] Acrylamide

  摘要：

  Optimized geometrical structure and harmonic vibration frequencies of prior synthesized (E)-3-phenyl-N-[4-(phenyl-amino) quinazoline-7-yl] acrylamide were computed by ab initio HF and DFT/B3LYP methods using both 6-31G* and 6-311G** basis sets and the Moller-Plesset second-order perturbation (MP2) method merely at the 6-31G* level. The infrared (IR) spectrum of the title compound has been measured in the range of 400-4000 cm(-1) Complete vibrational assignments of the IR spectra were proposed. Moreover, the calculated wavenumbers of the title compound were compared with the experimental data. The correlation analyses indicate that good linearity relationships exist between the scaled theoretical vibration frequencies and the experimental values. Additionally, the atoms in molecules (AIM) method was applied to explore the possible intramolecular interactions in the title compound.

  DOI：

  10.1080/00387010.2011.650812