3-(4-Hydroxy-3-nitrophenyl)-7-methoxychromen-4-one | 1233943-99-1

• 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: 3-(4-Hydroxy-3-nitrophenyl)-7-methoxychromen-4-one
• CAS: 1233943-99-1
• 化学式: C₁₆H₁₁NO₆
• 分子量: 313.266
• InChiKey: FHCGLYAXYHRVFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  脒基硫脲 、 3-(4-Hydroxy-3-nitrophenyl)-7-methoxychromen-4-one 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以57%的产率得到1-[4-(2-hydroxy-4-methoxyphenyl)-5-(4-hydroxy-3-nitrophenyl)pyrimidin-2-yl]thiourea
  参考文献：
  名称：

  One-Step Synthesis of 1-(4,5-Diphenylpyrimidin-2-yl)thiourea

  摘要：

  AbstractA simple and straightforward methodology toward the synthesis of novel 1‐(4,5‐diphenylpyrimidin‐2‐yl)thiourea has been developed by a one‐step reaction of isoflavones with amidinothiourea. A series of 16 new compounds was synthesized. All compounds were characterized by FT‐IR, NMR, and elemental analysis. The structure of a typical compound was established by X‐ray diffraction. A variety of substrates can participate in the process with good yields and high purities, making this methodology suitable for library synthesis in drug discovery.

  DOI：

  10.1002/hlca.200900438

文献信息

• One-Step Synthesis of 1-(4,5-Diphenylpyrimidin-2-yl)thiourea
  作者：Wen-Yong Han、Zun-Ting Zhang、Ying-Chun Zhang、Dong Xue、Gang Li

  DOI：10.1002/hlca.200900438

  日期：——

  AbstractA simple and straightforward methodology toward the synthesis of novel 1‐(4,5‐diphenylpyrimidin‐2‐yl)thiourea has been developed by a one‐step reaction of isoflavones with amidinothiourea. A series of 16 new compounds was synthesized. All compounds were characterized by FT‐IR, NMR, and elemental analysis. The structure of a typical compound was established by X‐ray diffraction. A variety of substrates can participate in the process with good yields and high purities, making this methodology suitable for library synthesis in drug discovery.