4,6-bis(hydroxymethyl)-2-phenylpyrimidine | 1392139-16-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4,6-bis(hydroxymethyl)-2-phenylpyrimidine
• CAS: 1392139-16-0
• 化学式: C₁₂H₁₂N₂O₂
• 分子量: 216.239
• InChiKey: HSQMEVPFPPASFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.13
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  66.24
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4,6-bis(hydroxymethyl)-2-phenylpyrimidine 在 氯化亚砜 、 sodium carbonate 、 potassium iodide 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 1.0h， 生成 4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-phenylpyrimidine
  参考文献：
  名称：

  Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based Ligands with NCE (E = S, Se, BH₃) Coligands

  摘要：

  Three bis-tetradentate acyclic amine ligands differing only in the arm length of the pyridine pendant arms attached to the 4,6-positions of the pyrimidine ring, namely, 4,6-bis[N,N-bis(2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Et), 4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-phenylpyrimidine (L-Me), and 4,6-[(2'-pyridylmethyl)-2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Mix) have been used to synthesize nine air-sensitive diiron(II) complexes: [(Fe2LEt)-L-II(NCS)(4)]center dot MeOH center dot 3/4H(2)O (1 center dot MeOH center dot 3/4H(2)O), [(Fe2LEt)-L-II(NCSe)(4)]center dot H2O (2 center dot H2O), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 5/2H(2)O (3 center dot 5/2H(2)O), [(Fe2LEt)-L-II(NCS)(4)]center dot 1/2H(2)O (4 center dot 1/2H(2)O), [(Fe2LEt)-L-II(NCSe)(4)] (5), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 3/2H(2)O (6 center dot 3/2H(2)O), [(Fe2LMix)-L-II(NCS)(4)]center dot 1/2H(2)O (7 center dot 1/2H(2)O), [(Fe2LMix)-L-II(NCSe)(4)]center dot 3/2H(2)O (8 center dot 3/2H(2)O), and [(Fe2LMix)-L-II(NCBH3)(4)]center dot 3/2H(2)O (9 center dot 3/2H(2)O). Complexes 3 center dot 5/2H(2)O, 4 center dot 1/2H(2)O, 5, 6 center dot 3/2H(2)O, and 8 center dot 3/2H(2)O were structurally characterized by X-ray crystallography, revealing, in all cases, both of the iron(II) centers in an octahedral environment with two NCE (E = S, Se, or BH3) anions in a cis-position relative to one another. Variable temperature magnetic susceptibility measurements showed that: all nine diiron(II) complexes are stabilized in the [HS-HS] state from 300 K to 4 K, and exhibit weak antiferromagnetic coupling. Mossbauer spectroscopy confirmed the spin and oxidation states of eight of the nine complexes (the synthesis of air-sensitive complex 3 was not readily reproduced).

  DOI：

  10.1021/ic3012052