Me-H3ct | 452950-82-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Me-H3ct
• 英文别名: 2-(methylcarbamothioylhydrazinylidene)pentanedioic acid
• CAS: 452950-82-2
• 化学式: C₇H₁₁N₃O₄S
• 分子量: 233.248
• InChiKey: YCPRTHHMDDHLSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  143
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 Me-H3ct 在 NaOH 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Copper(II) Complexes with Substituted Thiosemicarbazones of α-Ketoglutaric Acid:  Synthesis, X-ray Structures, DNA Binding Studies, and Nuclease and Biological Activity

  摘要：

  New a-ketoglutaric acid thiosemicarbazone (H(3)ct) derivatives and their copper complexes were synthesized and characterized by analytical and spectroscopic (IR and NMR) methods. For two of the ligands, Me-H(3)ct and Allyl-H(3)ct, and for a complex, [Cu(Me-Hct)(OH2)](n)(.)2nH(2)O, the X-ray structures were also determined. In the latter the copper atom shows a 4 + 1 pyramidal coordination, a water oxygen appears in the apical position, and three of the basal positions are occupied by the SNO tridentate ligand and the fourth by a carboxylic oxygen of an adjacent molecule that gives rise to a polymeric chain. DNA binding constants were determined, and studies of thermal denaturation profiles and nuclease activity were also performed. Tests in vitro on human leukemia cell line U937 were carried out on cell growth inhibition, cell cycle, and apoptosis induction.

  DOI：

  10.1021/ic049883b