[PdCl2((1H-benzimidazol-2-ylmethyl)-N-phenyl amine)]*H2O | 1335544-44-9

• 英文名称: [PdCl2((1H-benzimidazol-2-ylmethyl)-N-phenyl amine)]*H2O
• CAS: 1335544-44-9
• 化学式: C₁₄H₁₃Cl₂N₃Pd*H₂O
• 分子量: 418.619
• InChiKey: GZOLDPWQJXAUTE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [PdCl2((1H-benzimidazol-2-ylmethyl)-N-phenyl amine)]*H2O 以 neat (no solvent) 为溶剂， 生成 palladium(II) oxide 、 水
  参考文献：
  名称：

  Structural and in vitro cytotoxicity studies on 1H-benzimidazol-2-ylmethyl-N-phenyl amine and its Pd(II) and Pt(II) complexes

  摘要：

  [MLCL2]center dot zH(2)O (L=(1H-benzimidazol-2-ylmethyl)-N-phenyl amine; M = Pd, z= 0; M = Pt. z= 1) and PdL(OH2)(2)]center dot 2X center dot zH(2)O (X = Br, I, NO3, z = 0; X =SCN, z = 1) complexes were synthesized as potential anticancer compounds and characterized by elemental analysis, spectral and thermal methods. FT-IR and H NMR studies revealed that the benzimidazole L is coordinated to the metal ions via the pyridine-type nitrogen (N-py) of the benzimidazole ring and secondary amino group (NHsec). Quantum mechanical calculations of energies, geometries, vibrational wavenumbers, and H-1 NMR of the benzimidazole L and its complexes were carried out by density functional theory using B3LYP functional combined with 6-31G(d) and LANL2DZ basis sets. Natural bond orbitals (NBOs) and frontier molecular orbitals were performed at B3LYP/LANL2DZ level of theory. The synthesized ligand, in comparison to its metal complexes was screened for its antibacterial activity. The benzimidazole L is more toxic against the bacterium Staphylococcus aureus (MIC= 58 mu g/mL) than the standard tetracycline (MIC= 82 mu g/mL). The complexes showed cytotoxicity against breast cancer, Colon Carcinoma, and human heptacellular Carcinoma cells. The platinum complex (6) displays cytotoxicity (IC50=12.4 mu M) against breast cancer compared with that reported for cis-platin 9.91 mu M. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.06.046
• 作为产物：
  描述：

  potassium tetrachloropalladate(II) 、 N-(1H-苯并咪唑-2-甲基)-N-苯胺 、 水 以 乙醇 、 水 为溶剂， 以80%的产率得到[PdCl2((1H-benzimidazol-2-ylmethyl)-N-phenyl amine)]*H2O
  参考文献：
  名称：

  Structural and in vitro cytotoxicity studies on 1H-benzimidazol-2-ylmethyl-N-phenyl amine and its Pd(II) and Pt(II) complexes

  摘要：

  [MLCL2]center dot zH(2)O (L=(1H-benzimidazol-2-ylmethyl)-N-phenyl amine; M = Pd, z= 0; M = Pt. z= 1) and PdL(OH2)(2)]center dot 2X center dot zH(2)O (X = Br, I, NO3, z = 0; X =SCN, z = 1) complexes were synthesized as potential anticancer compounds and characterized by elemental analysis, spectral and thermal methods. FT-IR and H NMR studies revealed that the benzimidazole L is coordinated to the metal ions via the pyridine-type nitrogen (N-py) of the benzimidazole ring and secondary amino group (NHsec). Quantum mechanical calculations of energies, geometries, vibrational wavenumbers, and H-1 NMR of the benzimidazole L and its complexes were carried out by density functional theory using B3LYP functional combined with 6-31G(d) and LANL2DZ basis sets. Natural bond orbitals (NBOs) and frontier molecular orbitals were performed at B3LYP/LANL2DZ level of theory. The synthesized ligand, in comparison to its metal complexes was screened for its antibacterial activity. The benzimidazole L is more toxic against the bacterium Staphylococcus aureus (MIC= 58 mu g/mL) than the standard tetracycline (MIC= 82 mu g/mL). The complexes showed cytotoxicity against breast cancer, Colon Carcinoma, and human heptacellular Carcinoma cells. The platinum complex (6) displays cytotoxicity (IC50=12.4 mu M) against breast cancer compared with that reported for cis-platin 9.91 mu M. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.06.046