hexamethylenetetramine ferrocene-1,1'-dicarboxylic acid adduct (1:1) | 502903-28-8

• 英文名称: hexamethylenetetramine ferrocene-1,1'-dicarboxylic acid adduct (1:1)
• CAS: 502903-28-8
• 化学式: C₆H₁₂N₄*C₁₂H₁₀FeO₄
• 分子量: 414.244
• InChiKey: LSSUAKLQGGSEDC-UHFFFAOYSA-N

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

• 作为产物：
  描述：

  1,1'-bisferrocenedicarboxylic acid 、 乌洛托品 以 四氢呋喃 为溶剂， 生成 hexamethylenetetramine ferrocene-1,1'-dicarboxylic acid adduct (1:1)
  参考文献：
  名称：

  Adducts of hexamethylenetetramine with ferrocenecarboxylic acid and ferrocene-1,1′-dicarboxylic acid: multiple disorder in space groupsFmm2 andCmcm

  摘要：

  Hexamethylenetetramine, C6H12N4, and ferrocenecarboxylic acid, C11H10FeO2, form a 1:2 adduct, (I), which is a salt, viz. hexamethylenetetraminium(2+) bis(ferrocenecarboxylate), (C6H14N4)[Fe(C5H5)(C6H4O2)](2). The dication in (I) is disordered with two orientations at a site of mm2 symmetry in space group Fmm2, while the anion lies across a mirror plane with its unsubstituted cyclopentadienyl ring disordered over two sets of sites. With ferrocene-1,1'-dicarboxylic acid, C12H10FeO4, hexamethylenetetramine forms a 1:1 adduct, (II), in which both components are neutral, viz. hexamethylenetetramine-ferrocene-1,1'-dicarboxylic acid (1/1), [Fe(C6H5O2)(2)].C6H12N4. The amine component in (II) is disordered with two orientations at a site of mm2 symmetry in space group Cmcm, while the acid component is disordered with two orientations at a site of 2/m symmetry. The components in (I) are linked into a finite three-ion aggregate by a single N-H...O hydrogen bond, while the components of (II) are linked into continuous chains by a single O-H...N hydrogen bond.

  DOI：

  10.1107/s010827010301031x