1-Amino-1-methyl-3-propan-2-ylurea | 40093-43-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-Amino-1-methyl-3-propan-2-ylurea
• CAS: 40093-43-4
• 化学式: C₅H₁₃N₃O
• mdl: MFCD19217602
• 分子量: 131.178
• InChiKey: DRNQDHKACFSYPJ-UHFFFAOYSA-N

物化性质

• 密度：
  1.022±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  58.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-Amino-1-methyl-3-propan-2-ylurea 在 sodium acetate 、 三氟乙酸 作用下， 以 乙醇 为溶剂， 反应 0.25h， 生成
  参考文献：
  名称：

  The semicarbazone peptidomimetic group in imino aza peptides

  摘要：

  The semicarbazone moiety (C-CH=N-NR-CO-NH-C), either obtained by coupling a peptide aldehyde with a semicarbazide, or by action of an alkylisocyanate on a peptide hydrazone, is a dipeptide isostere. The structure of four imino aza dipeptides, analogues of the Pro-Gly, Pro-Ala and Pro-Phe dipeptides, has been studied in solution by H-1-NMR and IR spectroscopy, and in the solid state by X-ray diffraction.

  DOI：

  10.1016/s0040-4039(00)73078-4
• 作为产物：
  描述：

  甲基肼 、 异氰酸异丙酯 以 四氢呋喃 为溶剂， 以70%的产率得到1-Amino-1-methyl-3-propan-2-ylurea
  参考文献：
  名称：

  The non protonable reduced aza-peptide fragment

  摘要：

  The reduced aza-peptide fragment (C-alpha-CH2-NH-N(alpha)R-CO-NH-C-alpha) is obtained by reduction of the semicarbazone moiety (C-alpha-CH=N-N(alpha)R-CO-NH-C-alpha) in an imino aza-peptide. It differs from the aminomethylene link (C-alpha-CH2-NH-C(alpha)HR-CO-NH-C-alpha) found in the reduced peptides by the absence of protonation in water in the 2-12 pH range. The reduced aza-analogue of the Pro-Ala dipeptide has been studied in solution by H-1-NMR and IR spectroscopy, and in the solid state by X-ray diffraction. Its structure is quite similar to that of the neutral reduced dipeptide analogue in solution. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00410-3

文献信息

• Arylidene semicarbazones and their utility as herbicides
  申请人：STAUFFER CHEMICAL COMPANY

  公开号：US03753680A1

  公开（公告）日：1973-08-21

  Substituted-arylidene semicarbazone having the formula:

  取代芳基亚胺脲酮的化学式为：
• Arylidene semicarbizides
  申请人：STAUFFER CHEMICAL COMPANY

  公开号：US03712914A1

  公开（公告）日：1973-01-23
• The semicarbazone peptidomimetic group in imino aza peptides
  作者：David Limal、Vincent Grand、Régis Vanderesse、Michel Marraud、André Aubry

  DOI：10.1016/s0040-4039(00)73078-4

  日期：1994.5

  The semicarbazone moiety (C-CH=N-NR-CO-NH-C), either obtained by coupling a peptide aldehyde with a semicarbazide, or by action of an alkylisocyanate on a peptide hydrazone, is a dipeptide isostere. The structure of four imino aza dipeptides, analogues of the Pro-Gly, Pro-Ala and Pro-Phe dipeptides, has been studied in solution by H-1-NMR and IR spectroscopy, and in the solid state by X-ray diffraction.
• Structural Comparison of Homologous Reduced Peptide, Reduced Azapeptide, Iminoazapeptide, and Methyleneoxypeptide Analogues
  作者：R. Vanderesse、V. Grand、D. Limal、A. Vicherat、M. Marraud、C. Didierjean、A. Aubry

  DOI：10.1021/ja980937o

  日期：1998.9.1

  The homologous RCO-Pro-Xaa-NHR' model pseudodipeptides containing the reduced peptide ((CCH2NHCalpha)-C-alpha), reduced azapeptide ((CCH2NHNalpha)-C-alpha), methyleneoxy ((CCH2OCalpha)-C-alpha), and iminoazapeptide ((CCH)-C-alpha=NNalpha) surrogate of the middle amide group have been prepared. Their structural analysis has been carried out in solution by H-1 NMR and IR spectroscopy and in the solid state by X-ray diffraction. The last three fragments, not protonated in the pH range 2-12, and the reduced fragment in its neutral amine form induce quite similar molecular structures characterized by a hydrogen bond between NHR' and the N/O atom replacing the amide NH group and closing a five-membered cycle. The neutral amine or protonated ammonium state of the reduced amide fragment, with a pK(a) value of about 7, depends on the environment. Protonation induces a conformational transition due to the strong proton donating properties of the ammonium group which interacts with the RCO carbonyl.
• The non protonable reduced aza-peptide fragment
  作者：Régis Vanderesse、Laurent David、Vincent Grand、Michel Marraud、Jean Paul Mangeot、André Aubry

  DOI：10.1016/s0040-4039(97)00410-3

  日期：1997.4

  The reduced aza-peptide fragment (C-alpha-CH2-NH-N(alpha)R-CO-NH-C-alpha) is obtained by reduction of the semicarbazone moiety (C-alpha-CH=N-N(alpha)R-CO-NH-C-alpha) in an imino aza-peptide. It differs from the aminomethylene link (C-alpha-CH2-NH-C(alpha)HR-CO-NH-C-alpha) found in the reduced peptides by the absence of protonation in water in the 2-12 pH range. The reduced aza-analogue of the Pro-Ala dipeptide has been studied in solution by H-1-NMR and IR spectroscopy, and in the solid state by X-ray diffraction. Its structure is quite similar to that of the neutral reduced dipeptide analogue in solution. (C) 1997 Elsevier Science Ltd.