3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid | 794492-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid
• 英文别名: Hbdmpzp；3,3-Bis(3,5-dimethylpyrazol-1-yl)propanoic acid；3,3-bis(3,5-dimethylpyrazol-1-yl)propanoic acid
• CAS: 794492-40-3
• 化学式: C₁₃H₁₈N₄O₂
• 分子量: 262.312
• InChiKey: UETSWSFFQAYZEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  72.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  五羰基溴化锰(I) 、 3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid 在 KOC(CH₃)3 作用下， 以 四氢呋喃 为溶剂， 以60%的产率得到fac-[Mn(3,3-bis(3,5-dimethylpyrazol-1-yl)propionate)(CO)3]
  参考文献：
  名称：

  3,3-Bis(3,5-dimethylpyrazol-1-yl)propionic acid: A tripodal N,N,O ligand for manganese and rhenium complexes – Syntheses and structures

  摘要：

  The tripodal N,N,O ligands 3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid (Hbdmpzp) (1) and 3,3- bis(pyrazol-1-yl)propionic acid (Hbpzp) (2) form the "missing link" between the well-known bis(pyrazol-1-yl) acetic acids and related ligands with a longer "carboxylate arm". To illustrate the reactivity of this ligand, manganese and rhenium complexes bearing the ligand bdmpzp are reported. The complexes are compared to related compounds bearing other tripod ligands such as bis(3,5-dimethylpyrazol-1-yl) acetate (bdmpza) and 3,3-bis(1-methylimidazol-2-yl) propionate (bmip). Spectroscopic and structural data are used as a basis for comparison, as well as DFT calculations. Both ligands 1 and 2 and the complexes fac-[Mn(bdmpzp)(CO)(3)] (3) and fac-[Re(bdmpzp)(CO)(3)] (4) were characterised by X-ray crystallography. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.03.037
• 作为产物：
  描述：

  3,5-二甲基吡唑 、 丙炔酸甲酯 在 sodium hydride 、 盐酸 作用下， 以 四氢呋喃 、 mineral oil 、 水 为溶剂， 反应 108.75h， 以34%的产率得到3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid
  参考文献：
  名称：

  3,3-Bis(3,5-dimethylpyrazol-1-yl)propionic acid: A tripodal N,N,O ligand for manganese and rhenium complexes – Syntheses and structures

  摘要：

  The tripodal N,N,O ligands 3,3-bis(3,5-dimethylpyrazol-1-yl)propionic acid (Hbdmpzp) (1) and 3,3- bis(pyrazol-1-yl)propionic acid (Hbpzp) (2) form the "missing link" between the well-known bis(pyrazol-1-yl) acetic acids and related ligands with a longer "carboxylate arm". To illustrate the reactivity of this ligand, manganese and rhenium complexes bearing the ligand bdmpzp are reported. The complexes are compared to related compounds bearing other tripod ligands such as bis(3,5-dimethylpyrazol-1-yl) acetate (bdmpza) and 3,3-bis(1-methylimidazol-2-yl) propionate (bmip). Spectroscopic and structural data are used as a basis for comparison, as well as DFT calculations. Both ligands 1 and 2 and the complexes fac-[Mn(bdmpzp)(CO)(3)] (3) and fac-[Re(bdmpzp)(CO)(3)] (4) were characterised by X-ray crystallography. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.03.037