sodium 5,5'-bis(hydroxymethyl)-8,8'-dimethyl-4H,4'H-2,2'-spirobi[[1,3,2]dioxaborinino[4,5-c]pyridin]-2-uide | 1577200-20-4

• 英文名称: sodium 5,5'-bis(hydroxymethyl)-8,8'-dimethyl-4H,4'H-2,2'-spirobi[[1,3,2]dioxaborinino[4,5-c]pyridin]-2-uide
• CAS: 1577200-20-4
• 化学式: C₁₆H₁₈BN₂O₆*Na
• 分子量: 368.129
• InChiKey: SPCHFADBHVODIJ-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：

  、 吡哆醇盐酸盐 以 水 为溶剂， 生成 sodium 5,5'-bis(hydroxymethyl)-8,8'-dimethyl-4H,4'H-2,2'-spirobi[[1,3,2]dioxaborinino[4,5-c]pyridin]-2-uide
  参考文献：
  名称：

  Boric acid complexes with thiamine (vitamin B1) and pyridoxine (vitamin B6)

  摘要：

  Complexation of boric acid with vitamins B1 (thiamine) and B6 (pyridoxine) was investigated. The products were isolated from aqueous solutions and characterized by elemental analysis, FT-IR, C-13 MAS NMR and thermal methods. The results of chemical and spectral analyses suggested that the reaction between thiaminechloride hydrochloride and H3BO3 in water yielded a salt-like productwith no direct bonding of the thiamine cation to boron while mono- and bis-chelate complexes were obtained with pyridoxine. The bis-chelate pyridoxine complex containing two equivalent pyridoxine ligands was obtained in crystal form. X-ray crystallography verified that complexation with boric acid occurs through the deprotonated phenolic and deprotonated adjacent alcoholic oxygen atoms forming six membered chelate rings. The negative charge on tetrahedral boron is balanced by the sodium ion. The crystal structure contains discernible tunnels parallel to the [010] direction constructed by hydrogen bonded complex molecules. (c) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.12.045