1,1'-羰基二咪唑-13C | 181517-09-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,1'-羰基二咪唑-13C
• 英文名称: 1,1-carbonyl diimidazole-[13C]
• 英文别名: 1,1'-Carbonyldiimidazole-13C；di(imidazol-1-yl)(113C)methanone
• CAS: 181517-09-9
• 化学式: C₇H₆N₄O
• 分子量: 163.14
• InChiKey: PFKFTWBEEFSNDU-CDYZYAPPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,1'-羰基二咪唑-13C 、 4,5,6-triaminopyrimidine-[2-13C-15N3] 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 8-hydroxyadenine-[1,3,7-15N3-2,8-13C2]
  参考文献：
  名称：

  Synthesis of isotopically labelled DNA degradation products for use in mass spectrometric studies of cellular DNA damage

  摘要：

  Thirteen substituted purines and pyrimidines bearing from three to five carbon, nitrogen and/or deuterium isotopic labels have been synthesized in yields ranging from .1 to 70%. Most of the products originate from the same small number of commercially available labelled starting materials, and in several cases one intermediate leads to two products, thus minimizing the expense and time required. The parent compounds are found in tissue as the result of DNA damage often linked with carcinogenesis and mutagenesis. The synthesized compounds serve as internal standards for the study of DNA damage using mass spectrometry.

  DOI：

  10.1002/(sici)1099-1344(199608)38:8<713::aid-jlcr886>3.0.co;2-i
• 作为产物：
  描述：

  咪唑 、 光气-13C 以 苯 为溶剂， 生成 1,1'-羰基二咪唑-13C
  参考文献：
  名称：

  Synthesis of isotopically labelled DNA degradation products for use in mass spectrometric studies of cellular DNA damage

  摘要：

  Thirteen substituted purines and pyrimidines bearing from three to five carbon, nitrogen and/or deuterium isotopic labels have been synthesized in yields ranging from .1 to 70%. Most of the products originate from the same small number of commercially available labelled starting materials, and in several cases one intermediate leads to two products, thus minimizing the expense and time required. The parent compounds are found in tissue as the result of DNA damage often linked with carcinogenesis and mutagenesis. The synthesized compounds serve as internal standards for the study of DNA damage using mass spectrometry.

  DOI：

  10.1002/(sici)1099-1344(199608)38:8<713::aid-jlcr886>3.0.co;2-i