2-carboxy-N,N,N-trimethylethanaminium bromide monohydrate | 136309-93-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-carboxy-N,N,N-trimethylethanaminium bromide monohydrate
• CAS: 136309-93-8
• 化学式: Br*C₆H₁₄NO₂*H₂O
• 分子量: 230.102
• InChiKey: XGPFRHHQEHXMTL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.65
• 重原子数：
  11.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  68.8
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  3-溴丙酸 、 三甲胺 以 水 为溶剂， 反应 30.0h， 以55%的产率得到2-carboxy-N,N,N-trimethylethanaminium bromide monohydrate
  参考文献：
  名称：

  Crystal structure of 2-carboxy-N,N,N- trimethylethanaminium bromide monohydrate

  摘要：

  A new betaine derivative, 2-carboxy-N,N,N-trimethylethanaminium bromide monohydrate, (Me3NCH2CH2COOH)Br.H2O, I, has been synthesized and characterized by X-ray crystallography. Compound I crystallizes in space group Pnma (No. 62), with a = 10.452(2), b = 6.855(2), c = 13.737(2) angstrom, and Z = 4. The structure (R(F) = 0.047 for 881 observed (\F0\ > 6-sigma\F0\) Mo K-alpha data) features a hydrogen-bonded (Br-.H2O) infinity zigzag chain running parallel to the a axis. The quaternary ammonium ions, each attaining C(s) molecular symmetry, are laterally attached by donor hydrogen bonds to the exposed water molecules of the zigzag chain. The crystal structure consists of layers each having a zipper-like arrangement of the quaternary ammonium "side-chains".

  DOI：

  10.1016/0022-2860(91)87104-p