乙基1-(3-氨基苄基)-5-甲基-1H-1,2,3-三唑-4-羧酸酯 | 193472-44-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 乙基1-(3-氨基苄基)-5-甲基-1H-1,2,3-三唑-4-羧酸酯
• 英文名称: 3-Pyrrolidin-1-ylmethylene-pentane-2,4-dione
• 英文别名: 3-(Pyrrolidin-1-ylmethylene)pentane-2,4-dione；3-(pyrrolidin-1-ylmethylidene)pentane-2,4-dione
• CAS: 193472-44-5
• 化学式: C₁₀H₁₅NO₂
• mdl: MFCD01111625
• 分子量: 181.235
• InChiKey: UCNYOYHRUJORSR-UHFFFAOYSA-N

物化性质

• 沸点：
  331.7±42.0 °C(Predicted)
• 密度：
  1.138±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  四氢吡咯 、 3-乙氧亚甲基-2,4-戊二酮 以 乙腈 为溶剂， 生成 乙基1-(3-氨基苄基)-5-甲基-1H-1,2,3-三唑-4-羧酸酯
  参考文献：
  名称：

  NMR Part 4 —17O NMR study of 2,2-diacylenamines of Enaminones

  摘要：

  Natural abundance 170 NMR spectra of 41 2,2-diacylenamines (enamino diketones and enamino diesters), recorded in acetonitrile solution, are reported. Tertiary enamino diketones show only one O-17 signal; primary and secondary derivatives show two O-17 signals. The shift difference (Delta delta(HB)) between the two carbonyl groups is mainly attributed to intramolecular hydrogen bonding and depends on the donor property of the amino group and the structure of the enamino diketone. The delta(O-17) values correlate well with the pK(a) values of amines. Correlations of delta(O-17-1) values for the chelated carbonyl group with their delta(C-13-1) and delta(C-13-2) values are observed. (C) 1997 by John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1097-458x(199707)35:7<432::aid-omr107>3.0.co;2-f

文献信息

• NMR Part 4 —17O NMR study of 2,2-diacylenamines of Enaminones
  作者：Jin-Cong Zhuo

  DOI：10.1002/(sici)1097-458x(199707)35:7<432::aid-omr107>3.0.co;2-f

  日期：1997.7

  Natural abundance 170 NMR spectra of 41 2,2-diacylenamines (enamino diketones and enamino diesters), recorded in acetonitrile solution, are reported. Tertiary enamino diketones show only one O-17 signal; primary and secondary derivatives show two O-17 signals. The shift difference (Delta delta(HB)) between the two carbonyl groups is mainly attributed to intramolecular hydrogen bonding and depends on the donor property of the amino group and the structure of the enamino diketone. The delta(O-17) values correlate well with the pK(a) values of amines. Correlations of delta(O-17-1) values for the chelated carbonyl group with their delta(C-13-1) and delta(C-13-2) values are observed. (C) 1997 by John Wiley & Sons, Ltd.