1-(pyridoxylidene-O²-acetate)-2-(2'-pyrimidyl)hydrazine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-(pyridoxylidene-O²-acetate)-2-(2'-pyrimidyl)hydrazine
• 英文别名: [5-hydroxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]pyridin-3-yl]methyl acetate
• 化学式: C₁₄H₁₅N₅O₃
• 分子量: 301.305
• InChiKey: VUILTFUVZOHYJF-CNHKJKLMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  吡哆醛盐酸盐 在 吡啶 、 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 8.0h， 生成 1-(pyridoxylidene-O²-acetate)-2-(2'-pyrimidyl)hydrazine
  参考文献：
  名称：

  Iron Chelators of the Pyridoxal-based Class. Part 7. The Synthesis and Single Crystal Structure of 1-(N-Ethoxy-carbonylmethylpyridoxyledenium)-2-(pyrimidyl)hydrazine Salts

  摘要：

  The syntheses of 1-pyridoxylidene-2-(2'-pyrimidyl)hydrazine (1), 1-(N-methylpyridoxylideniun)-2-(2'-pyrimidyl)hydrazine iodide (2), and 1-(N-ethoxycarbonyl methylpyridoxylidenium)-2-(pyrimidyl)hydrazine bromide (5a),and 1-(N-ethoxycarbonylmethylpyridoxylidenium)-2-(2'-pyrimidyl)hydrazine perchlorate (5b) are described. The single-crystal structure of 5b was determined from three-dimensional X-Ray data. Compound (5b), C16H22N5O8Cl, crystallizes in the space group P2(1)/c with Z = 4 and the following cell dimensions : a = 12.363 (3) Angstrom, b = 17.168(5) Angstrom, c = 9.657(3) Angstrom. The X-Ray data confirm that 5b crystallizes in the di-polar form, as a planar 20-membered ring dimer {preferred motif of R-2(20)}. All the three proton-donors (O-1-H, O-2-H, and N-3-H), and only three (N-2, N-5, O-2) of the five available proton-accepters 5b, are utilized in hydrogen-bonding.

  DOI：

  10.3987/com-98-s51

文献信息

• Iron Chelators of the Pyridoxal-based Class. Part 7. The Synthesis and Single Crystal Structure of 1-(N-Ethoxy-carbonylmethylpyridoxyledenium)-2-(pyrimidyl)hydrazine Salts
  作者：Shalom Sarel、Shelly Avramovici-Grisaru、Shmuel Cohen

  DOI：10.3987/com-98-s51

  日期：——

  The syntheses of 1-pyridoxylidene-2-(2'-pyrimidyl)hydrazine (1), 1-(N-methylpyridoxylideniun)-2-(2'-pyrimidyl)hydrazine iodide (2), and 1-(N-ethoxycarbonyl methylpyridoxylidenium)-2-(pyrimidyl)hydrazine bromide (5a),and 1-(N-ethoxycarbonylmethylpyridoxylidenium)-2-(2'-pyrimidyl)hydrazine perchlorate (5b) are described. The single-crystal structure of 5b was determined from three-dimensional X-Ray data. Compound (5b), C16H22N5O8Cl, crystallizes in the space group P2(1)/c with Z = 4 and the following cell dimensions : a = 12.363 (3) Angstrom, b = 17.168(5) Angstrom, c = 9.657(3) Angstrom. The X-Ray data confirm that 5b crystallizes in the di-polar form, as a planar 20-membered ring dimer preferred motif of R-2(20)}. All the three proton-donors (O-1-H, O-2-H, and N-3-H), and only three (N-2, N-5, O-2) of the five available proton-accepters 5b, are utilized in hydrogen-bonding.