cytosine hydrobromide | 72454-40-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: cytosine hydrobromide
• 英文别名: Cytosinhydrobromid；6-amino-1H-pyrimidin-2-one;hydrobromide
• CAS: 72454-40-1
• 化学式: BrH*C₄H₅N₃O
• 分子量: 192.015
• InChiKey: NRSPICAYJTUTIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.07
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.5
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  胞嘧啶 在 氢溴酸 作用下， 以 异丙醇 为溶剂， 反应 1.0h， 生成 cytosine hydrobromide
  参考文献：
  名称：

  NH⋯Br, Br⋯π and π⋯π interactions toward self-assembly of the cytosine hydrobromide: Crystal structure, infrared spectroscopy and thermal behavior

  摘要：

  The cytosine hydrobromide (CytHBr) was obtained and studied by single-crystal X-ray diffraction, FT-IR spectroscopy and thermal analysis. This salt crystallizes in the P2(1)/n space group with one ionic-pair CytH(+)Br(-) in the asymmetric unit. The CytHBr compound forms centrosymmetric R-2(2) (8) dimers, linking the cationic units (CytH(+)) in infinite strands of ionic pairs arranged in zigzag layers, connected by pi center dot center dot center dot pi and pi center dot center dot center dot Br- interactions. Also, the Hirshfeld Surface (HS) and fingerprint plots were used to explore the H center dot center dot center dot Br, C center dot center dot center dot H, C center dot center dot center dot C, C center dot center dot center dot N, C center dot center dot center dot O and C center dot center dot center dot Br intermolecular contacts. The molecular assembly of CytHBr is similar compared with the cytosine hydrochloride salt (CytHCl). As a result, the FT-IR spectrum of the CytHBr is similar to that one reported for the CytHCl. On the other hand, small shifts are observed comparing with the pure cytosine (Cyt) spectrum. The CytHBr was also studied by thermal analysis (DSC and TGA), supported by Hot Stage and Optical Microscopy (HSOM) technique, confirming the high-quality of the crystalline modification. (c) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.05.047

文献信息

• NH⋯Br, Br⋯π and π⋯π interactions toward self-assembly of the cytosine hydrobromide: Crystal structure, infrared spectroscopy and thermal behavior
  作者：Juan C. Tenorio、Rodrigo S. Corrêa、Alzir A. Batista、Javier Ellena

  DOI：10.1016/j.molstruc.2013.05.047

  日期：2013.9

  The cytosine hydrobromide (CytHBr) was obtained and studied by single-crystal X-ray diffraction, FT-IR spectroscopy and thermal analysis. This salt crystallizes in the P2(1)/n space group with one ionic-pair CytH(+)Br(-) in the asymmetric unit. The CytHBr compound forms centrosymmetric R-2(2) (8) dimers, linking the cationic units (CytH(+)) in infinite strands of ionic pairs arranged in zigzag layers, connected by pi center dot center dot center dot pi and pi center dot center dot center dot Br- interactions. Also, the Hirshfeld Surface (HS) and fingerprint plots were used to explore the H center dot center dot center dot Br, C center dot center dot center dot H, C center dot center dot center dot C, C center dot center dot center dot N, C center dot center dot center dot O and C center dot center dot center dot Br intermolecular contacts. The molecular assembly of CytHBr is similar compared with the cytosine hydrochloride salt (CytHCl). As a result, the FT-IR spectrum of the CytHBr is similar to that one reported for the CytHCl. On the other hand, small shifts are observed comparing with the pure cytosine (Cyt) spectrum. The CytHBr was also studied by thermal analysis (DSC and TGA), supported by Hot Stage and Optical Microscopy (HSOM) technique, confirming the high-quality of the crystalline modification. (c) 2013 Elsevier B.V. All rights reserved.