N-(2-methylenebromide)benzylaminodiacetic acid | 181523-92-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(2-methylenebromide)benzylaminodiacetic acid
• 英文别名: 2-[[2-(Bromomethyl)phenyl]methyl-(carboxymethyl)amino]acetic acid
• CAS: 181523-92-2
• 化学式: C₁₂H₁₄BrNO₄
• 分子量: 316.151
• InChiKey: CILNIEAIBPYZDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  18
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  77.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (N->B)phenyl[N(2-methylenebromide)benzylaminodiacetate-O,O',N]borane 以 甲醇 、 水 为溶剂， 以25%的产率得到N-(2-methylenebromide)benzylaminodiacetic acid
  参考文献：
  名称：

  Syntheses of (N → B)phenyl[N-alkylaminodiacetate-O,O′,N]boranes

  摘要：

  The syntheses of (N-->B)phenyl[N-alkylaminodiacetate-O,O',N]boranes (2 to 6) and their corresponding N-alkylaminodiacetic acids (7 to 10) are reported. All compounds (except 6) were characterized by H-1, B-11 (for boron heterocycles), C-13 NMR, infrared spectroscopy and mass spectrometry. The H-1 NMR spectrum of compound 3 shows that it is a chiral molecule, its structure was determined by homonuclear decoupling experiments, H-1 NMR and HETCOR. The study of the intramolecular N-->B coordination by dynamic NMR afforded a Delta G double dagger value of 98.4 kJ mol(-1) for compound 3. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0277-5387(96)00109-x

文献信息

• Syntheses of (N → B)phenyl[N-alkylaminodiacetate-O,O′,N]boranes
  作者：Teresa Mancilla、Lourdes Carrillo、Ma.de la Paz Reducindo

  DOI：10.1016/0277-5387(96)00109-x

  日期：1996.8

  The syntheses of (N-->B)phenyl[N-alkylaminodiacetate-O,O',N]boranes (2 to 6) and their corresponding N-alkylaminodiacetic acids (7 to 10) are reported. All compounds (except 6) were characterized by H-1, B-11 (for boron heterocycles), C-13 NMR, infrared spectroscopy and mass spectrometry. The H-1 NMR spectrum of compound 3 shows that it is a chiral molecule, its structure was determined by homonuclear decoupling experiments, H-1 NMR and HETCOR. The study of the intramolecular N-->B coordination by dynamic NMR afforded a Delta G double dagger value of 98.4 kJ mol(-1) for compound 3. Copyright (C) 1996 Elsevier Science Ltd