| 152864-51-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• CAS: 152864-51-2
• 化学式: C₇H₉N₂O₂*K
• 分子量: 192.259
• InChiKey: ZMGXEBNOINYTOX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.93
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  76.28
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  、 silver nitrate 以 水 为溶剂， 生成 silver(I) pivaloylcyanooximate
  参考文献：
  名称：

  氰基亚有机锑（V）：合成，光谱和晶体结构。

  摘要：

  合成了一系列25种新的有机锑（V）氰基肟酸酯，并使用红外，可见光和NMR光谱以及X射线分析进行了研究。确定了化合物（C6H5）4Sb [ONC（CN）C（O）NH2]（1）和（C6H5）4Sb [ONC（CN）C（O）N（CH3）2]（2）的晶体结构。两种配合物均在单斜空间群P2（1）/ c（Z = 4）中结晶，其晶胞参数（A，grad）为a = 14.921（3），b = 10.165（2），c = 17.571（7），对于化合物1，β= 113.26（6），对于化合物2，a = 16.415（4），b = 10.406（3），c = 17.152（3），β= 17.152（3），β= 117.79（2）。通过5438和5056独立反射，细化分别为1和2的结构产生R系数0.022和0.037。氰肟酸阴离子通过肟基团的氧原子以单齿方式与锑（V）原子结合。这些化合物中的配体采用反式构型。两种

  DOI：

  10.1021/ic9906048
• 作为产物：
  描述：

  新戊酰基乙腈 在 溶剂黄146 、 potassium hydroxide 、 sodium nitrite 作用下， 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  New non-aggregating bivalent cis-ML2 (M = Pd, Pt; L = pivaloylcyanoxime)

  摘要：

  The 1-oximino-1-cyano-3-t-butyl-ketone (pivaloyl-cyanoxime), HPiCO, and its two new bivalent Pd, Pt complexes of the M(PiCO)(2) composition were synthesized and characterized using UV-Vis, IR spectro-scopic methods, TG/DSC and X-ray analysis. The cyanoxime easily deprotonates upon the addition of a base and forms an anion which exhibits significant solvatochromism: it is pale-yellow in an aqueous solution, but turns pink-red in aprotic DMF with Delta lambda = 79 nm (3670 cm(-1), or 10.3 kcal/M). The ligand HL is an oxime and adopts a trans-anti geometry in a solid state, while in transition metal complexes it is the nitroso anion and has a trans-cis configuration. Both the Pd(PiCO)(2) and Pt(PiCO)(2) obtained are cis-isomers. All compounds characterized by the X-ray analysis crystallize in centrosymmetric space groups. The Pt(PiCO)(2) complex undergoes polymorphic single-crystal-to-single-crystal transition upon cooling: from an orthorhombic crystal system Pnma (#62) at 296 K it becomes monoclinic P2(1)/n (#14) at 100 K. The evaluation of the in vitro cytotoxicity of the new Pd(PiCO)(2) and Pt(PiCO)(2) complexes (which was the secondary, but rather common and traditional goal during the investigations of these Werner-type complexes) was evaluated against the human solid tumor WiDR colon carcinoma. No aggregation of the compounds was detected in the media or in the presence of the cell culture in the 24-wells plates. An assessment of the cytotoxicity of these new complexes indicated that both metal complexes demonstrate a moderate activity at 6-10% of that of anticancer drug [Pt(NH3)(2)Cl-2] (cisplatin) which was used as a positive control. The Pd(PiCO)(2) complex has shown has shown similar - and rather rare for this metal - activity comparable to its Pt-analog, albeit small compared to the conventional anticancer drug. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2015.10.040