3-benzylamino-3-methyl-2-butanone oxime | 137604-99-0

• 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: 3-benzylamino-3-methyl-2-butanone oxime
• 英文别名: N-[3-(benzylamino)-3-methylbutan-2-ylidene]hydroxylamine
• CAS: 137604-99-0
• 化学式: C₁₂H₁₈N₂O
• 分子量: 206.288
• InChiKey: KKLGGZITHWLECL-UHFFFAOYSA-N

物化性质

• 沸点：
  329.3±25.0 °C(Predicted)
• 密度：
  0.99±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  44.62
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-benzylamino-3-methyl-2-butanone oxime 、 无水氯化铑(III) 在 KOH 作用下， 以 乙醇 、 水 为溶剂， 以44%的产率得到
  参考文献：
  名称：

  Rhodium complexes of two bidentate secondary amine oxime ligands and application to the labelling of proteins

  摘要：

  The syntheses of a new, bifunctional ligand, 3-[N-(4-aminobenzyl)]amino-3-methyl-2-butanone oxime, ligand I, and a non-bifunctional analogue 3-benzylamino-3-methyl-2-butanone oxime, ligand II, the former for labelling proteins with Rh-105 complexes for internal radiotherapy applications are reported. The rhodium complex of ligand II was isolated and characterized by H-1 NMR, IR spectroscopy and X-ray crystallography. The crystal structure consists of discrete mononuclear, neutral and slightly distorted octahedral molecules. The octahedron around rhodium consists of two trans-chlorine atoms and four nitrogen atoms from the two bidentate amine oxime ligands. The complex formed in situ with the bifunctional ligand I gives up to 95% yield with Rh-105 in pH 9 bicarbonate buffer. This complex was converted to the isothiocyanate derivative with thiophosgene and extracted into CHCl3 (91%). Conjugation yields of greater than 90% could be obtained with human gamma-globulin. The protein conjugation method described is suitable for the preparation of Rh-105 labelled antibodies with specific activities of 1.6-9.3 mCi mg-1.

  DOI：

  10.1016/s0277-5387(00)83772-9