morpholinium rac-3-benzoyl-2-methylpropionate monohydrate | 1180081-64-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: morpholinium rac-3-benzoyl-2-methylpropionate monohydrate
• CAS: 1180081-64-4
• 化学式: C₄H₉NO*C₁₁H₁₂O₃*H₂O
• 分子量: 297.351
• InChiKey: MOOXQJYFTWILTK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.76
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  107.13
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  吗啉 、 2-甲基-4-氧-4-苯基丁酸 以 甲苯 为溶剂， 反应 24.0h， 生成 morpholinium rac-3-benzoyl-2-methylpropionate monohydrate
  参考文献：
  名称：

  rac-3-Benzoyl-2-methylpropionic acid and its organic salts: possibilities of Yang photocyclization in crystals

  摘要：

  The analysis of the crystal structures of rac-3-benzoyl-2-methylpropionic acid, C(11)H(12)O(3), (I), morpholinium rac-3-benzoyl- 2-methylpropionate monohydrate, C(4)H(10)NO(+)center dot-C(11)H(11)O(3)(-)center dot H(2)O, (II), pyridinium [ hydrogen bis(rac-3-benzoyl- 2-methylpropionate)], C(5)H(6)N(+)center dot(H(+)center dot 2C(11)H(11)O(3)(-)), (III), and pyrrolidinium rac-3-benzoyl-2-methylpropionate rac-3-benzoyl-2-methylpropionic acid, C(4)H(10)N(+)center dot C(11)H(11)O(3)(-)center dot-C(11)H(12)O(3), (IV), has enabled us to predict and understand the behaviour of these compounds in Yang photocyclization. Molecules containing the Ar-CO-C-C-CH fragment can undergo Yang photocyclization in solvents but they can be photoinert in the crystalline state. In the case of the compounds studied here, the long distances between the O atom of the carbonyl group and the gamma-H atom, and between the C atom of the carbonyl group and the gamma-C atom preclude Yang photocyclization in the crystals. Molecules of (I) are deprotonated in a different manner depending on the kind of organic base used. In the crystal structure of (III), strong centrosymmetric O center dot center dot center dot H center dot center dot center dot O hydrogen bonds are observed.

  DOI：

  10.1107/s0108270108021380