ethyl [(3,5-dimethyl-pyrazole-1-carbothioyl)-amino]acetate | 618907-18-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl [(3,5-dimethyl-pyrazole-1-carbothioyl)-amino]acetate
• 英文别名: Ethyl [(3,5-dimethyl-pyrazole-1-carbothioyl)-amino]-acetate；ethyl 2-[(3,5-dimethylpyrazole-1-carbothioyl)amino]acetate
• CAS: 618907-18-9
• 化学式: C₁₀H₁₅N₃O₂S
• 分子量: 241.314
• InChiKey: ZVHSIRHKMODXJM-UHFFFAOYSA-N

物化性质

• 沸点：
  361.7±44.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  88.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 ethyl [(3,5-dimethyl-pyrazole-1-carbothioyl)-amino]acetate 以 乙醇 为溶剂， 以65%的产率得到[Cu2(ethyl [3,5-dimethyl-pyrazole-1-carbothioyl)-amino]acetate(1-))2Cl2]
  参考文献：
  名称：

  摘要：

  Optically active derivative of the natural monoterpene (+)-3-carene, namely, ethyl (3bS,4aR)-[(3,4,4-trimethyl-3b,4,4a,5 -tetrahydrocyclopropa [3,4]cyclopenta[1,2-c]pyrazole-1-carbothioyl)-amino]acetate (HLI) and ethyl [(3,5-dimethyl-pyrazole-1-carbothioyl)-amino] acetate (HL2) were synthesized. Paramagnetic complexes 2 [(CuLCl)-Cl-1](n) (I) and [Cu2L22 Cl-2] (II) were prepared. According to X-ray diffraction data, complex I with anion of (+)-3-carene derivative has chain structure, whereas complex II with anion of HL2, which has no carbocyclic fragments, is a pseudodimer. Organic anions act as tetradentate bridging, cyclic ligands forming five-membered CuN3C and CuNOC2 metal cycles. Coordination polyhedron of Cu(ClN2O + S) in complexes I and II is a square pyramid. The values of mu(eff) for complexes I and II (1.88 and 1.84 mu(B), respectively) are constant in the temperature interval 78-300 K, which means that the unpaired electrons of Cu(II) ions do not exhibit any noticeable exchange interactions.

  DOI：

  10.1023/a:1024073808779