8-(3-fluorophenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione | 85872-67-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-(3-fluorophenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
• 英文别名: 8-(3-Fluoro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione；8-(3-fluorophenyl)-1,3-dimethyl-7H-purine-2,6-dione
• CAS: 85872-67-9
• 化学式: C₁₃H₁₁FN₄O₂
• 分子量: 274.254
• InChiKey: TYCRWZPELGTUTA-UHFFFAOYSA-N

物化性质

• 沸点：
  520.7±56.0 °C(Predicted)
• 密度：
  1.425±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  69.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 以0.185 g的产率得到8-(3-fluorophenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
  参考文献：
  名称：

  Exploration of polystyrene-supported 2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline (PS-IIDQ) as new coupling agent for the synthesis of 8-substituted xanthine derivatives

  摘要：

  Polystyrene-supported 2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline (PS-IIDQ), a polymer supported covalent coupling reagent, was successfully employed for the first time in the synthesis of 8-substituted xanthine derivatives. PS-IIDQ was observed to be more efficient than IIDQ and polymer-supported carbodiimide (PS-EDC). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.04.135

文献信息

• HAMILTON, H. W.;ORTWINE, D. F.;WORTH, D. F.;BADGER, E. BRISTOL, J. A.;BRU+, J. MED. CHEM., 1985, 28, N 8, 1071-1079
  作者：HAMILTON, H. W.、ORTWINE, D. F.、WORTH, D. F.、BADGER, E. BRISTOL, J. A.、BRU+

  DOI：——

  日期：——
• Exploration of polystyrene-supported 2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline (PS-IIDQ) as new coupling agent for the synthesis of 8-substituted xanthine derivatives
  作者：Prabal Bandyopadhyay、Manisha Sathe、Pratibha Sharma、M.P. Kaushik

  DOI：10.1016/j.tetlet.2012.04.135

  日期：2012.8

  Polystyrene-supported 2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinoline (PS-IIDQ), a polymer supported covalent coupling reagent, was successfully employed for the first time in the synthesis of 8-substituted xanthine derivatives. PS-IIDQ was observed to be more efficient than IIDQ and polymer-supported carbodiimide (PS-EDC). (C) 2012 Elsevier Ltd. All rights reserved.