3-[2-(3-methyl-1H-pyrazol-1-yl)ethylamino]propanoic acid | 1140908-43-5

• 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: 3-[2-(3-methyl-1H-pyrazol-1-yl)ethylamino]propanoic acid
• 英文别名: 3-[2-(3-methylpyrazol-1-yl)ethylamino]propionic acid；N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-beta-alanine；3-[2-(3-methylpyrazol-1-yl)ethylamino]propanoic acid
• CAS: 1140908-43-5
• 化学式: C₉H₁₅N₃O₂
• 分子量: 197.237
• InChiKey: GDPDMXJYYXMEQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.6
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  methyl 3-[2-(3-methyl-1H-pyrazol-1-yl)ethylamino]propanoate 在 水 作用下， 反应 6.0h， 以70%的产率得到3-[2-(3-methyl-1H-pyrazol-1-yl)ethylamino]propanoic acid
  参考文献：
  名称：

  Aqueous hydrolysis of 3-[2-(3-methyl-1H-pyrazol-1-yl)-ethylamino]-and 3-[2-(5-methyl-1H-pyrazol-1-yl)ethylamino]-propanoates

  摘要：

  Noncatalytic hydrolysis of methyl 3-[2-(3-methyl-1H-pyrazol-1-y)ethylamino]-and methyl 3-[2-(5-methyl-1H-pyrazol-1-yl)ethylamino]propanoates at 200 degrees C was performed. According to X-ray diffraction data, the resulting acids exist exclusively as salts.

  DOI：

  10.1134/s1070363208070256

文献信息

• Synthesis and crystal structure of 3-{(2-carboxyethyl)-[2-(3-methylpyrazol-1-yl)-ethyl]amino}- and 3-{(2-carboxyethyl)[2-(5- methylpyrazol-1-yl)-ethyl]amino} propionic acids
  作者：O. A. Attaryan、A. O. Baltayan、R. A. Tamazyan、A. G. Aivazyan、G. A. Panosyan、G. V. Asratyan

  DOI：10.1134/s1070363209040343

  日期：2009.4

  As known, esters including the pyrazole-containing ones [1–4] are hydrolyzed in the presence of acids or bases. It was found that compounds III, IV are partially hydrolyzed during distillation evidently due to the specific intramolecular basic catalysis with the participation of NH group of the aliphatic chain [5]. It was established by means of the X-ray study by an example of substance V that compounds

  众所周知，酯包括含吡唑的酯 [1-4] 在酸或碱的存在下水解。研究发现，化合物 III、IV 在蒸馏过程中被部分水解，这显然是由于脂肪链的 NH 基团参与的特定分子内碱性催化作用[5]。通过对物质 V 的一个例子的 X 射线研究确定，得到的化合物 V、VI 仅以盐的形式存在。3-[2-(3-甲基吡唑-1-基)乙基氨基]丙酸(V)。1-(β-氨基乙基)-3-甲基吡唑 I，12.5 g，DOI：10.1134/S1070363209040343
• Aqueous hydrolysis of 3-[2-(3-methyl-1H-pyrazol-1-yl)-ethylamino]-and 3-[2-(5-methyl-1H-pyrazol-1-yl)ethylamino]-propanoates
  作者：O. S. Attaryan、A. O. Balayan、G. B. Asratyan

  DOI：10.1134/s1070363208070256

  日期：2008.7

  Noncatalytic hydrolysis of methyl 3-[2-(3-methyl-1H-pyrazol-1-y)ethylamino]-and methyl 3-[2-(5-methyl-1H-pyrazol-1-yl)ethylamino]propanoates at 200 degrees C was performed. According to X-ray diffraction data, the resulting acids exist exclusively as salts.