N,N-亚甲基二脲 | 13547-17-6

• 物质功能分类: 化学试剂 - 有机试剂 - 脲
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: N,N-亚甲基二脲
• 中文别名: N,N""-亚甲基二脲
• 英文名称: methylenediurea
• 英文别名: 1-ureidomethyl urea；methylenebisurea；methanediyl-di-urea；2,4-Diaza-glutarsaeure-diamid；Methandiyl-di-harnstoff；Methylendiharnstoff；(carbamoylamino)methylurea
• CAS: 13547-17-6
• 化学式: C₃H₈N₄O₂
• 分子量: 132.122
• InChiKey: KQVLODRFGIKJHZ-UHFFFAOYSA-N

物化性质

• 熔点：
  203 °C
• 沸点：
  298.3±36.0 °C(Predicted)
• 密度：
  1.358±0.06 g/cm3(Predicted)
• 溶解度：
  DMSO（微溶、超声处理）、水（微溶、加热）
• 物理描述：
  PelletsLargeCrystals

计算性质

• 辛醇/水分配系数(LogP)：
  -2.2
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  110
• 氢给体数：
  4
• 氢受体数：
  2

安全信息

• 海关编码：
  2924199090

反应信息

• 作为反应物：
  描述：

  N,N-亚甲基二脲 生成 Tetramethylen-pentaharnstoff
  参考文献：
  名称：

  Studien auf dem Gebiete der Harnstoff-Formaldehyd-Kondensation

  摘要：

  DOI：

  10.1007/bf00899287
• 作为产物：
  描述：

  2,4-diaza-glutaric acid bis-acetylamide 在 氢氧化钾 作用下， 生成 N,N-亚甲基二脲
  参考文献：
  名称：

  Diels; Lichte, Chemische Berichte, 1926, vol. 59, p. 2781

  摘要：

  DOI：

文献信息

• Quantitative and qualitative¹H, ¹³C, and¹⁵N NMR spectroscopic investigation of the urea-formaldehyde resin synthesis
  作者：Oliver Steinhof、Éléonore J. Kibrik、Günter Scherr、Hans Hasse

  DOI：10.1002/mrc.4044

  日期：2014.4

  work contributes to its elucidation by presenting results from detailed NMR spectroscopic studies with different methods. Besides1H NMR and13C NMR,15N NMR spectroscopy is also applied.15N‐enriched urea was used for the investigations. A detailed NMR signal assignment and a model of the reaction network of the hydroxymethylation step of the synthesis are presented. Because of its higher spectral dispersion

  脲醛树脂是化工行业的大宗产品。它们的合成涉及复杂的反应网络。目前的工作通过提供不同方法的详细 NMR 光谱研究结果来对其进行阐明。除了 1H NMR 和 13C NMR，还应用了 15N NMR 光谱。研究使用了富含 15N 的尿素。提供了详细的 NMR 信号分配和合成的羟甲基化步骤的反应网络模型。由于其更高的光谱色散以及所有关键反应都直接涉及氮中心的事实，15N NMR 比 do1H 和 13C NMR 光谱提供了更多的细节。对称和不对称二羟甲基脲可以与单羟甲基脲、三羟甲基脲和亚甲基桥连脲明确区分和分离。证实了羟甲基脲的半缩甲醛的存在。1,3,5-Oxadiazinan-4-on (uron) 及其衍生物未在此处研究的反应混合物中发现，而是通过其他途径制备的。甲醛与尿素的摩尔比分别为 1、2 和 4，pH 值分别为 7.5 和 8.5，反应温度为 60 °C。版权所有 © 2014 John
• Pandey; Mukesh; Kumar, Anilesh, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2008, vol. 47, # 12, p. 1910 - 1914
  作者：Pandey、Mukesh、Kumar, Anilesh、Trivedi, Noopur

  DOI：——

  日期：——
• Synthesis and<i>In Vitro</i>Evaluation of N-Aryl Pyrido-Quinazolines Derivatives as Potent Epidermal Growth Factor Receptor Inhibitors
  作者：Vinay K. Singh、Himanshu Sharma、Sanjay K. Singh、Lakshmi Gangwar

  DOI：10.1111/cbdd.12133

  日期：2013.7

  A series of pyrido‐quinazolines have been synthesised, characterized, and tested for their in vitro epidermal growth factor receptor (EGFR) tyrosine kinase inhibitory activity. The compounds were prepared from Alkylideno/arylideno‐bis‐ureas. Their final structure of the compounds was elucidated on the basis of spectral studies (IR, 1H NMR, FT‐IR, and EI‐MS). The cellular EGFR internalization response of selected compounds was evaluated using HeLa cells. Most of the synthesized compounds displayed potent EGFR‐TK inhibitory activity and structurally halogenated derivatives had a pronounced effect in inhibiting EGFR internalization.
• Kadowaki, Bulletin of the Chemical Society of Japan, 1936, vol. 11, p. 253,256
  作者：Kadowaki

  DOI：——

  日期：——
• Synthesis and pharmacological study of novel pyrido-quinazolone analogues as anti-fungal, antibacterial, and anticancer agents
  作者：Anjani K. Tiwari、A.K. Mishra、Aruna Bajpai、Pushpa Mishra、R.K. Sharma、V.K. Pandey、Vinay Kumar Singh

  DOI：10.1016/j.bmcl.2006.06.015

  日期：2006.9

  A versatile method for novel pyrido-quinazolones was described here and tested for anti-fungal, antibacterial, and anticancerous activities. These synthesized compounds were characterized on the basis of spectroscopic techniques and evaluated for specific radiopharmaceuticals. Preliminary radiolabeling results with Tc-99m and biological evaluation studies showed promising results for further evaluation in vivo. The efficiency of labeling was more than 98% and complexes were stable for about 18 h at 25 degrees C in the presence of serum. (c) 2006 Elsevier Ltd. All rights reserved.