Methyl 3-propanoate | 147011-95-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Methyl 3-propanoate
• CAS: 147011-95-8
• 化学式: C₁₈H₂₂N₂O₂
• 分子量: 298.385
• InChiKey: YTDOWFVEZSCISN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 重原子数：
  22.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  42.43
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-苯乙胺 、 Methyl 3-propanoate 在 sodium methylate 作用下， 生成 3--N'-(2-phenylethyl)propanamide
  参考文献：
  名称：

  Synthesis and crystal structures of a series of amide copper(II) complexes

  摘要：

  The synthesis and structural determination by X-ray crystallography of four amide copper(II) complexes has been performed: [Cu{OC[(CH2)2N(CH2C6H4X)(CH2CH2C5H4N)]NH(CH2)nPh}(solv)][CF3SO3]2 (X=H, solv=H2O, n=2 1 or 1 2; X=OH, solv=H2O, n=23; solv=MeCN, n=1 4). In all complexes the co-ordination around the copper atom is a more or less distorted square-based pyramid where the three ligands of the square are unchanged: one oxygen atom of the amide group and two nitrogen atoms of the pyridine nucleus and of the tertiary amine. The fourth ligand is a water molecule (1-3) or an acetonitrile solvent molecule (4). The axial ligand is the oxygen atom of the phenolic group in complexes 3 and 4, while in 1 and 2 this site is occupied by an oxygen atom of a triflate counter ion.

  DOI：

  10.1039/dt9930000549
• 作为产物：
  描述：

  1-苯基-N-(2-(吡啶-2-基)乙基)甲亚胺 在 sodium tetrahydroborate 作用下， 以 乙醇 、 水 为溶剂， 反应 10.0h， 生成 Methyl 3-propanoate
  参考文献：
  名称：

  Synthesis and crystal structures of a series of amide copper(II) complexes

  摘要：

  The synthesis and structural determination by X-ray crystallography of four amide copper(II) complexes has been performed: [Cu{OC[(CH2)2N(CH2C6H4X)(CH2CH2C5H4N)]NH(CH2)nPh}(solv)][CF3SO3]2 (X=H, solv=H2O, n=2 1 or 1 2; X=OH, solv=H2O, n=23; solv=MeCN, n=1 4). In all complexes the co-ordination around the copper atom is a more or less distorted square-based pyramid where the three ligands of the square are unchanged: one oxygen atom of the amide group and two nitrogen atoms of the pyridine nucleus and of the tertiary amine. The fourth ligand is a water molecule (1-3) or an acetonitrile solvent molecule (4). The axial ligand is the oxygen atom of the phenolic group in complexes 3 and 4, while in 1 and 2 this site is occupied by an oxygen atom of a triflate counter ion.

  DOI：

  10.1039/dt9930000549