1-(4-nitrophenyl)barbituric acid | 27425-04-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-(4-nitrophenyl)barbituric acid
• 英文别名: 1-(4-nitro-phenyl)-pyrimidine-2,4,6-trione；1-(4-Nitrophenyl)-barbitursaeure；1-(4-Nitrophenyl)-1,3-diazinane-2,4,6-trione
• CAS: 27425-04-3
• 化学式: C₁₀H₇N₃O₅
• 分子量: 249.183
• InChiKey: LDIKVUXDWNPMKZ-UHFFFAOYSA-N

物化性质

• 密度：
  1.566±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(4-nitrophenyl)barbituric acid 以 乙醚 、 溶剂黄146 为溶剂， 生成 6-bromo-1-methyl-3-(4-nitro-phenyl)-7-phenyl-1,5-dihydro-pyrano[2,3-d]pyrimidine-2,4-dione
  参考文献：
  名称：

  Kondensierte Pyrane

  摘要：

  Wis am Beispiel von 4-Hydroxy-cumarin undBarbitursäuregezeigt werden konnte，gehen dieseβ-Dimethoxyverbindungenmit Aldehyden和Phenylacetylen keine Dreikohlenstoff-kondensation ein。Es entstehen kondensierte Pyrane durch 1.4-苯乙炔加成物和醛和二羰基动产。1-烷基庚二烯苯乙炔基1-溴-2-苯基乙炔，苯乙烯基和3.4-二氢-2 H-吡喃酯。Das 4-Hydroxy-7.8-dimethyl-carbostyril giage dagegen mit Formaldehyd and Phenylacetylen eine Dreikohlenstoffkondensation m

  DOI：

  10.1002/cber.19701030428
• 作为产物：
  描述：

  (4-硝基苯基)尿素 、 丙二酸二乙酯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 1-(4-nitrophenyl)barbituric acid
  参考文献：
  名称：

  Synthesis of N-aryl and N-arylcarbamoylamino derivatives of 1,3-diazinane-5-carboxamide and their activity against glioblastoma LN-229 cell line

  摘要：

  Six structural motifs based on the initial (lead) structure of merbarone were designed, prepared, and tested against the glioblastoma LN-229 cell line. Three different structural moieties were modified in the search for optimal glioblastoma activity: the 1,3-diazinane moiety, the aryl moiety, and the heteroatom linker. Calculated molecular descriptors such as lipophilicity (ClogP), acidic strength (calculated pK(a)), and polar surface area (PSA) were used to design a diverse structural library of these compounds. From six different structural motifs and 136 compounds, a handful of examples with moderate (100 mu g/ml), good (10 mu g/ml) and excellent (1 mu g/ml) glioblastoma activity were elucidated. (C) 2016 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmc.2016.09.074

文献信息

• Non-linear optically active molecules, their synthesis, and use
  申请人：McGinniss D. Vincent

  公开号：US20080004415A1

  公开（公告）日：2008-01-03

  In one aspect, the present invention provides a hyperpolarizable organic chromophore. The chromophore is a nonlinear optically active compound that includes a π-donor conjugated to a π-acceptor through a π-electron conjugated bridge. In other aspects of the invention, donor structures and acceptor structures are provided. In another aspect of the invention, a chromophore-containing polymer is provided. In one embodiment, the chromophore is physically incorporated into the polymer to provide a composite. In another embodiment, the chromophore is covalently bonded to the polymer, either as a side chain polymer or through crosslinking into the polymer. In other aspects, the present invention also provides a method for making the chromophore, a method for making the chromophore-containing polymer, and methods for using the chromophore and chromophore-containing polymer.

  在一个方面，本发明提供了一种高极化有机色团。该色团是一种非线性光学活性化合物，包括一个π-给体通过一个π-电子共轭桥连接到一个π-受体上。在本发明的其他方面，提供了给体结构和受体结构。在发明的另一个方面，提供了含有色团的聚合物。在一种实施例中，色团被物理地并入聚合物中以提供复合材料。在另一种实施例中，色团通过侧链聚合物或交联到聚合物中与聚合物共价键合。在其他方面，本发明还提供了制备色团的方法、制备含有色团的聚合物的方法以及使用色团和含有色团的聚合物的方法。
• Non-linear opticaly active molecules, their synthesis, and use
  申请人：McGinniss Vincent D.

  公开号：US20120059163A1

  公开（公告）日：2012-03-08

  In one aspect, the present invention provides a hyperpolarizable organic chromophore. The chromophore is a nonlinear optically active compound that includes a π-donor conjugated to a π-acceptor through a π-electron conjugated bridge. In other aspects of the invention, donor structures and acceptor structures are provided. In another aspect of the invention, a chromophore-containing polymer is provided. In one embodiment, the chromophore is physically incorporated into the polymer to provide a composite. In another embodiment, the chromophore is covalently bonded to the polymer, either as a side chain polymer or through crosslinking into the polymer. In other aspects, the present invention also provides a method for making the chromophore, a method for making the chromophore-containing polymer, and methods for using the chromophore and chromophore-containing polymer.