4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol tetrachlorocobaltate(II) salt | 1021496-19-4

• 英文名称: 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol tetrachlorocobaltate(II) salt
• 英文别名: amodiaquine tetrachlorocobaltate(II)
• CAS: 1021496-19-4
• 化学式: C₂₀H₂₄ClN₃O*Cl₄Co
• 分子量: 558.688
• InChiKey: KLDUQMXZZCMKOG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  aqueous cadmium chloride 、 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol tetrachlorocobaltate(II) salt 以 neat (no solvent) 为溶剂， 反应 0.33h， 以88.4%的产率得到4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol tetrachlorocadmate(II) salt
  参考文献：
  名称：

  Solid-state synthesis of isostructural tetrachlorometallate salts of amodiaquine: crystal structure of [CdCl4][C20H24ClN3O]

  摘要：

  Tetrachlorometallate salts [AMDH(2+)][CoCl4](2-) 1a and [AMDH(2+)][CdCl4](2-) 2a (AMDH(2+) = amodiaquine dication) were obtained by ball milling of amodiaquine with inorganic salts CoCl2 center dot 6H(2)O and CdCl2 center dot 6H(2)O, respectively, in the absence of solvent. Solution-based synthesis of [AMDH(2+)][CoCl4](2-) 1b and [AMDH(2+)][CdCl4](2-) 2b were also carried out by reaction of amodiaquine with the corresponding metal salts under reflux in methanol for 1 h. The analytical and spectroscopic data (IR, UV-Vis and NMR spectra) obtained for the compounds prepared via the two different routes are identical. The XPRD pattern of 1a closely matched the simulated pattern obtained from its reported single-crystal data. Single crystals of 2b suitable for X-ray structural analysis were obtained. The X-ray structure of 2b revealed an ionic compound with formula unit comprising of one protonated dicationic amodiaquine molecule and a tetrachlorocadmate(II) anion. The crystals are triclinic with space group P-1 and unit dimensions a = 9.3272(8) a"<<, b = 11.1418(9) a"<<, c = 12.482(10) a"<<, V = 1191.89 a"<<(3), and Z = 2. The amodiaquine molecule is protonated both at the quinoline and quinuclidine nitrogen atom. Antimalarial efficacy of 1a on Plasmodium berghei-infected mice were investigated, and the results revealed an enhanced activity of the compound by significantly (p < 0.05) improving the suppression of parasitemia in established infection when compared with the controls.

  DOI：

  10.1007/s00044-015-1435-4
• 作为产物：
  描述：

  cobalt(II) chloride hexahydrate 、 amodiaquine hydrochloride 以 乙醇 为溶剂， 生成 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol tetrachlorocobaltate(II) salt
  参考文献：
  名称：

  抗疟药阿莫地喹在不同结晶环境中的分子几何学

  摘要：

  抗疟药阿莫地喹的晶体结构以其游离碱和两种盐、二盐酸盐一水合物和四氯钴酸盐 (II) 的形式通过 X 射线单晶衍射测定。它们的构象和分子间相互作用与在结晶阿莫地喹二盐酸盐（假定含有羟基阴离子）和粉末二水合阿莫地喹二盐酸盐中发现的结构和分子间相互作用进行了比较。通过 B3LYP 计算优化了阿莫地喹阳离子及其游离碱的分子结构，并与在结晶状态下观察到的结构进行了比较。

  DOI：

  10.1016/j.molstruc.2007.03.065