naphtho[1,2-c][1,2,5]oxadiazol-9-ol | 22200-58-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: naphtho[1,2-c][1,2,5]oxadiazol-9-ol
• CAS: 22200-58-4
• 化学式: C₁₀H₆N₂O₂
• 分子量: 186.17
• InChiKey: QMYZCIJLOJEVTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  59.15
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  copper dichloride 、 naphtho[1,2-c][1,2,5]oxadiazol-9-ol 以 乙醇 为溶剂， 生成 [CuCl2(naphtho[1,2-c][1,2,5]oxadiazol-9-ol)2]
  参考文献：
  名称：

  Complexation of chalocogenadiazoles with 3d metals: Crystal and molecular structure of naphtho[1,2-c][1,2,5]thiazol-9-ol

  摘要：

  Nine complexes of copper(II), cobalt(II), Ni(II), and Zn(II) chlorides with naphtho[1,2,-c][1,2,5]oxadiazol-9-ol (HL1), naphtho[1,2-c][1,2,5]thiadiazol-9-ol (HL2), and naphtho[1,2-c][1,2,5]selenadiazol-9-ol (HL3) have been synthesized, isolated in the crystalline state, and studied by physicochemical methods. The composition of the complexes in solutions as been determined and their stability constants have been calculated from spectrophotometric data. The electronic structures of the ligands and complexes have been calculated by quantum-chemical methods. The crystal and molecular structure of HL2 has been determined by X-ray crystallography.

  DOI：

  10.1134/s0036023611060222