bis(3,5-diethyl-4-isocyanatophenyl)methane | 13172-26-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(3,5-diethyl-4-isocyanatophenyl)methane
• 英文别名: 5-[(3,5-Diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
• CAS: 13172-26-4
• 化学式: C₂₃H₂₆N₂O₂
• 分子量: 362.472
• InChiKey: OQDCXRFLJMVOCC-UHFFFAOYSA-N

物化性质

• 沸点：
  494.1±45.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.6
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  58.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  bis(3,5-diethyl-4-isocyanatophenyl)methane 在 1,3,2-diazaphospholidine 2-ethyl-1,3-dimethyl 2-oxide 作用下， 生成 Di-<2,6-diethyl-4-(3,5-diethyl-4-isocyanatobenzyl)-phenyl>-carbodiimid
  参考文献：
  名称：

  P-N heterocycles. Synthesis and use in the catalytic conversion of isocyanates into carbodiimides

  摘要：

  DOI：

  10.1021/jo01280a017

文献信息

• Bishydroxyureas
  申请人：3M Innovative Properties Company

  公开号：US06121323A1

  公开（公告）日：2000-09-19

  Bishydroxyureas are provided that inhibit the enzyme 5-lipoxygenase. These compounds have the formula I ##STR1## wherein R.sub.1, R.sub.2, R.sub.3, R.sub.4, A and M are defined herein. Also disclosed are pharmaceutical compositions containing such compounds and methods of inhibiting the enzyme 5-lipoxygenase using such compounds.

  提供了抑制酶5-脂氧合酶的双羟基脲类化合物。这些化合物的化学式为I ##STR1## 其中R.sub.1、R.sub.2、R.sub.3、R.sub.4、A和M在此处有定义。还公开了含有这些化合物的药物组合物以及使用这些化合物抑制酶5-脂氧合酶的方法。
• Compounds containing quaternary carbons and silicon-containing groups, medical devices, and methods
  申请人：Medtronic, Inc.

  公开号：US20040054210A1

  公开（公告）日：2004-03-18

  Compounds that include diorgano groups having quaternary carbons, silicon-containing groups, and optionally urethane groups, urea groups, or combinations thereof (i.e., polyurethanes, polyureas, or polyurethane-ureas), as well as materials and methods for making such compounds.

  包括具有季铵碳、含硅基团和可选的脲基、尿素基或它们的组合（即聚氨酯、聚脲或聚氨酯脲）的二有机基团化合物，以及制备这些化合物的材料和方法。
• Fluorescent carbon dot–molecular salt hydrogels
  作者：Angelina Cayuela、Stuart R. Kennedy、M. Laura Soriano、Christopher D. Jones、Miguel Valcárcel、Jonathan W. Steed

  DOI：10.1039/c5sc01859e

  日期：——

  We report the incorporation of functionalised carbon nanodots within a low molecular weight salt hydrogel enhancing the gelation and fluorescence properties of both the gel and carbon nanomaterial.

  我们报道了在低分子量盐水凝胶中加入官能化碳纳米点，增强了凝胶和碳纳米材料的凝胶化和荧光性能。
• Tailored supramolecular gel and microemulsion crystallization strategies – is isoniazid really monomorphic?
  作者：Stuart R. Kennedy、Christopher D. Jones、Dmitry S. Yufit、Catherine E. Nicholson、Sharon J. Cooper、Jonathan W. Steed

  DOI：10.1039/c8ce00066b

  日期：——

  We report the application of supramolecular gel and microemulsion droplet crystallisation methodologies to isoniazid crystallization. Tailored gelators have been designed with isoniazid mimetic functionality in an attempt to control crystal morphology and polymorphic behaviour. Microemulsion crystallisation was investigated to achieve thermodynamic control over drug crystallisation. Both techniques

  我们报告超分子凝胶和微乳液液滴结晶方法学在异烟肼结晶中的应用。已经设计了具有异烟肼模拟功能的量身定制的胶凝剂，以试图控制晶体形态和多晶型行为。研究了微乳液结晶以实现药物结晶的热力学控制。两种技术都只能产生异烟肼的单一形式，这表明它是真正的单态。
• Crystal Habit Modification of Metronidazole by Supramolecular Gels with Complementary Functionality
  作者：Sreejith Sudhakaran Jayabhavan、Jonathan W. Steed、Krishna K. Damodaran

  DOI：10.1021/acs.cgd.1c00659

  日期：2021.9.1

  A series of bis(urea) compounds with complementary functional groups similar to the pharmaceutical drug metronidazole and a structural isomer isometronidazole have been synthesized. The gelation properties of these compounds were studied in various solvent/solvent mixtures. The mechanical strength of the isomeric gelators was compared using rheology, and the morphologies of the xerogels were analyzed by scanning electron microscopy. These gels were used as media for metronidazole crystallization resulting in a marked habit modification of the metronidazole crystals in the drug-mimicking gels. However, crystallization in the nonmimetic isomeric gel resulted in morphologies similar to the solution state. These results indicate that the drug-mimetic gels interact with the surface of the drug crystal giving rise to new morphologies.

  合成了一系列具有与药物甲硝唑相似的互补功能团的双（脲）化合物及其结构异构体异甲硝唑。研究了这些化合物在不同溶剂/溶剂混合物中的成胶特性。使用流变学比较了异构体凝胶剂的机械强度，并通过扫描电子显微镜分析了干凝胶的形态。这些凝胶被用作甲硝唑结晶的介质，导致在类药物凝胶中甲硝唑晶体的形态发生显著变化。然而，在非类药物异构体凝胶中的结晶结果显示出与溶液状态类似的形态。这些结果表明，类药物凝胶与药物晶体的表面相互作用，从而产生了新的形态。

表征谱图