4-chloro-N-cyano-benzamidine | 17592-84-6

• 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: 4-chloro-N-cyano-benzamidine
• 英文别名: N-Cyan-(4-chlor-benzamidin)；p-Chlor-N-cyanobenzamidin；4-chloro-N'-cyanobenzenecarboximidamide
• CAS: 17592-84-6
• 化学式: C₈H₆ClN₃
• 分子量: 179.609
• InChiKey: ZYAAICNAWYKWAG-UHFFFAOYSA-N

物化性质

• 熔点：
  265 °C (decomp)
• 沸点：
  255.5±42.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-chloro-N-cyano-benzamidine 在 五氯化磷 、 溶剂黄146 作用下， 以 苯 为溶剂， 生成 2,4-dichloro-6-(4-chloro-phenyl)-1,2-dihydro-[1,3,5,2]triazaphosphinine 2-oxide
  参考文献：
  名称：

  Kornuta,P.P. et al., Journal of general chemistry of the USSR, 1977, vol. 47, p. 317 - 320

  摘要：

  DOI：
• 作为产物：
  描述：

  氰胺 、 对氯苯甲腈 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 4-chloro-N-cyano-benzamidine
  参考文献：
  名称：

  Discovery of triazines as selective PDE4B versus PDE4D inhibitors

  摘要：

  In this study we report a series of triazine derivatives that are potent inhibitors of PDE4B. We also provide a series of structure activity relationships that demonstrate the triazine core can be used to generate subtype selective inhibitors of PDE4B versus PDE4D. A high resolution co-crystal structure shows that the inhibitors interact with a C-terminal regulatory helix (CR3) locking the enzyme in an inactive 'closed' conformation. The results show that the compounds interact with both catalytic domain and CR3 residues. This provides the first structure-based approach to engineer PDE4B-selective inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.06.002

文献信息

• Experimental determination of the diffusion coefficient in two-dimensions in ferrous sulphate gels using the finite element method
  作者：C. Baldock、P. J. Harris、A. R. Piercy、B. Healy

  DOI：10.1007/bf03178282

  日期：2001.3

  To demonstrate the technique comparative diffusion measurements between ferrous sulphate radiation dosimetry gels, with and without xylenol orange chelating agent and carbohydrate additives have been undertaken. Diffusion coefficients of 9.7 +/- 0.4, 13.3 +/- 0.6 and 9.5 +/- 0.8 10(-3) cm2h-1 were determined for ferrous sulphate radiation dosimetry gels with and without xylenol orange and with xylenol

  提出了一种新颖的二维有限元方法，用于模拟在Fricke或硫酸亚铁型辐射剂量测定凝胶中发生的扩散。在以前的大多数工作中，扩散系数都是使用简单的一维模型估算的。这项工作提出了一个二维模型，该模型能够在更广泛的实验情况下确定扩散系数。该模型包括确定漂移参数的规定。为了证明该技术，已经进行了具有和不具有二甲苯酚橙螯合剂和碳水化合物添加剂的硫酸亚铁辐射剂量测定凝胶之间的比较扩散测量。扩散系数为9.7 +/- 0.4、13.3 +/- 0.6和9.5 +/- 0。
• ——
  作者：A. V. Komkov、V. A. Dorokhov

  DOI：10.1023/a:1021304619076

  日期：——

  A method for the synthesis of methyl and ethyl 2-R-1-4-R-2-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-7-carboxylates was proposed. The method is based on condensation of 2-R-1-6-R-2-5-acetyl-4-aminopyrimidines with ethyl oxalate in the presence of MeONa or EtONa. Products of the Friedlander self-condensation of the starting pyrimidines were also obtained.