(Co2(μ-OAc)2(μ-AA)(urea)(tmen)2)(OTf) | 380357-93-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: (Co2(μ-OAc)2(μ-AA)(urea)(tmen)2)(OTf)
• 英文别名: cobalt(2+);N-oxidoacetamide;N,N,N',N'-tetramethylethane-1,2-diamine;trifluoromethanesulfonate;urea;diacetate
• CAS: 380357-93-7
• 化学式: CF₃O₃S*C₁₉H₄₆Co₂N₇O₇
• 分子量: 751.674
• InChiKey: IFERDSOAUDUUDQ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -3.58
• 重原子数：
  43
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  280
• 氢给体数：
  3
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  [bis(μ-acetato)(μ-aqua)bis(acetato)bis(N,N,N',N'-tetramethylethylenediamine)dicobalt(II)] 以 二氯甲烷 为溶剂， 生成 (Co2(μ-OAc)2(μ-AA)(urea)(tmen)2)(OTf)
  参考文献：
  名称：

  Magnetic, Spectroscopic, and Structural Studies of Dicobalt Hydroxamates and Model Hydrolases

  摘要：

  The cobalt(II) urease model complex [Co-2(mu -OAc)(3)(urea)(tmen)(2)][OTf] (2) prepared from the cobalt model hydrolase [Co-2(mu -H2O)(mu -OAc)(2)(OAc)(2)(tmen)(2)] (1) undergoes facile reaction with acetohydroxamic acid (ARA) to give the monobridged hydroxamate, complex [Co-2(mu -OAc)(2)(mu -AA)(urea)(tmen)(2)][OTf] (3) while 1 gives the dibridged hydroxamate complex [Co-2(mu -OAc)(mu -AA)(2)(tmen)(2)][OTf] (4). The structures and Co-Co distances of the hydroxamate derivatives of 1 and 2 are very close to those of their nickel analogues and suggest that hydroxamic acids can also inhibit cobalt-based hydrolases as well as inhibiting urease 1 also reacts, with glutarodihydroxamic acid (gluH(2)A(2)) to eliminate hydroxylamine with formation of [CO2(mu -OAC)(2){mu -O(N) (OC)2(CH2)(3)}(tmen)(2)][OTf] (5), the structure of which is very close to that of its, nickel analogue. Both 1 and 3 show weak antiferromagnetic coupling. Oxidation of 1 with H2O2 gives three dicobalt(M) hydroxy complexes (7-9), the first of which [Co-2(mu -OAc)(2)(OAc)(2) mu -OH)(tmen)(2)][OTf] (7) contains a bridging hydroxyl and the second [CO2(mu -OAc)(2)(OAc)(mu -OH)(OH)(tmen)(2)][OTf] (8) containing both a bridging and terminal hydroxyl, while the third [Co-2(mu -OAc): (OAC)(2)(mu -OM)(2)(tmen)(2)][OTf] (9) contains, two bridging OH groups with mixed-valence Co(II)/(Co(III) intermediates.

  DOI：

  10.1021/ic0103345