2-acetylbenzimidazole phthalazin-1-ylhydrazone | 1160274-37-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-acetylbenzimidazole phthalazin-1-ylhydrazone
• 英文别名: N-[1-(1H-benzimidazol-2-yl)ethylideneamino]phthalazin-1-amine
• CAS: 1160274-37-2
• 化学式: C₁₇H₁₄N₆
• 分子量: 302.338
• InChiKey: KBTSIJKTIOPHCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  78.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-acetylbenzimidazole phthalazin-1-ylhydrazone 、 三氯化铁 以 甲醇 为溶剂， 生成 [Fe(2-acetylbenzimidazole phthalazin-1-ylhydrazone(-2H))Cl2]
  参考文献：
  名称：

  2-Acetylbenzimidazole phthalazin-1-ylhydrazone and its complexes with transition metals

  摘要：

  2-Acetylbenzimidazole phthalazin-1-ylhydrazone (H2L) and its complexes with Cu(II), Ni(II), Mn(II), Zn(II), Cd(II), and Fe(III) were synthesized. The structure of the complexes was determined on the basis of their elemental compositions, IR and ESR spectra, and thermogravimetric, conductometric, and magnetochemical studies. The dinuclear copper complex [CuL](2) was found to display strong antiferromagnetic exchange between the copper(II) ions. The ionization constants, energies of possible conformations of the hydrazone, geometric parameters of the dinuclear complex, and exchange parameters were calculated by quantum-chemical methods.

  DOI：

  10.1134/s1070363210120170

文献信息

• Molecular and crystal structure of iron(III) and nickel(II) complexes with 1′-phthalazinylhydrazones of heterocyclic carbonyl compounds
  作者：L. D. Popov、S. I. Levchenkov、I. N. Shcherbakov、G. G. Aleksandrov、Z. A. Starikova、V. V. Lukov、V. A. Kogan

  DOI：10.1134/s002247661501014x

  日期：2015.1

  The structures of iron(III) and nickel(II) complexes with the composition [FeL2]Cl·H2O (1) and [Ni(HL′2)]·DMSO·0.5H2O (2), where L and HL′ are monodeprotonated residues of 1′-phthalazinylhydrazones of 2-acetyl benzimidazole and 1-phenyl-3-methyl-4-formyl-5-hydroxypyrazole respectively, are determined using single crystal X-ray diffraction analysis. Both compounds crystallize in the monoclinic symmetry

  铁 (III) 和镍 (II) 配合物的结构，其组成为 [FeL2]Cl·H2O (1) 和 [Ni(HL'2)]·DMSO·0.5 (2)，其中 L 和 HL' 是单去质子化的2-乙酰苯并咪唑和1-苯基-3-甲基-4-甲酰基-5-羟基吡唑的1'-酞嗪基腙的残基分别用单晶X射线衍射分析确定。两种化合物均以单斜对称结晶。配合物中的 Fe(III) 和 Ni(II) 离子分别具有八面体 N6 和 N4O2 供体环境。由于分子间氢键，配合物的分子在晶体中形成波纹（配合物1）和线性（配合物2）分子链。