(±)-ethyl 6-methyl-4-(8-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-2H-chromen-6-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate | 1425492-77-8

• 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: (±)-ethyl 6-methyl-4-(8-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-2H-chromen-6-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• 英文别名: ethyl 6-methyl-4-[8-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)chromen-6-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• CAS: 1425492-77-8
• 化学式: C₂₇H₂₈N₂O₈
• 分子量: 508.528
• InChiKey: UCNHNWUWIKSYDZ-UHFFFAOYSA-N

物化性质

• 熔点：
  192-194 °C
• 沸点：
  669.8±55.0 °C(predicted)
• 密度：
  1.269±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  121
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3,4,5-三甲氧基苯乙酸 在 N-甲基吗啉 、 三聚氯氰 、 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 0.92h， 生成 (±)-ethyl 6-methyl-4-(8-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-2H-chromen-6-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  参考文献：
  名称：

  Discovery of coumarin–monastrol hybrid as potential antibreast tumor-specific agent

  摘要：

  Development of new, targeted antibreast cancer drug which can treat both the hormone receptor (positive and negative) breast cancers is a very challenging task. The concept of molecular hybridization led us to discover a novel class of coumarin monastrol hybrid, as a novel breast cancer agent which selectively induce apoptosis in both primary and metastatic breast cancer cell lines. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.11.044

文献信息

• Discovery of coumarin–monastrol hybrid as potential antibreast tumor-specific agent
  作者：Koneni V. Sashidhara、Srinivasa Rao Avula、Komal Sharma、Gopala Reddy Palnati、Surendar Reddy Bathula

  DOI：10.1016/j.ejmech.2012.11.044

  日期：2013.2

  Development of new, targeted antibreast cancer drug which can treat both the hormone receptor (positive and negative) breast cancers is a very challenging task. The concept of molecular hybridization led us to discover a novel class of coumarin monastrol hybrid, as a novel breast cancer agent which selectively induce apoptosis in both primary and metastatic breast cancer cell lines. (C) 2012 Elsevier Masson SAS. All rights reserved.