methyl [1,2,3-13C3]malonate mononitrile

• 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: methyl [1,2,3-13C3]malonate mononitrile
• 英文别名: methyl 2-(azanylidyne(113C)methyl)acetate
• 化学式: C₄H₅NO₂
• 分子量: 102.056
• InChiKey: ANGDWNBGPBMQHW-VWNJCJTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  盐酸胍 、 methyl [1,2,3-13C3]malonate mononitrile 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 以93%的产率得到[4,5,6-13C3]-2,4-diamino-6-hydroxypyrimidine
  参考文献：
  名称：

  Synthesis of [4,5,6,8-13C4]Guanine, a Reagent for the Production of Internal Standards of Guanyl DNA Adducts

  摘要：

  Using readily available labeled compounds, [4,5,6,8-C-13(4)]guanine was synthesized in high overall yield. Intermediates as well as the final product were characterized by H-1 NMR, C-13 NMR, and high resolution mass spectrometry. The labeled guanine was used to generate [C-13(4)]-labeled analogs of the guanine adducts, N-2,3-ethenoguanine and 7-(2-hydroxyethyl)guanine. The application of such adducts in isotope dilution mass spectrometry was illustrated with DNA samples from rats exposed to two different mutagenic compounds, vinyl chloride and ethylene oxide.

  DOI：

  10.1021/tx00045a003