苯甲亚胺酸,3,5-二(1,1-二甲基乙基)-4-羟基-,乙基酯 | 105648-45-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯甲亚胺酸,3,5-二(1,1-二甲基乙基)-4-羟基-,乙基酯
• 英文名称: ethyl iminoester of 4-hydroxy-3,5-di-tert-butylbenzoic acid
• 英文别名: <4-Hydroxy-3.5-di-tert-butyl-benzoesaeure-imino>-O-ethylether；(4-Hydroxy-3.5-di-tert-butyl-benzoesaeure-imino)-O-ethylether；Ethyl 3,5-di-t-butyl-4-hydroxyphenyl-imidoate；ethyl 3,5-ditert-butyl-4-hydroxybenzenecarboximidate
• CAS: 105648-45-1
• 化学式: C₁₇H₂₇NO₂
• 分子量: 277.407
• InChiKey: ZAJVXOWYIBRDQO-UHFFFAOYSA-N

物化性质

• 熔点：
  154-155.5 °C(Solv: ethanol (64-17-5))
• 沸点：
  329.0±52.0 °C(Predicted)
• 密度：
  0.98±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  53.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  苯甲亚胺酸,3,5-二(1,1-二甲基乙基)-4-羟基-,乙基酯 在 吡啶 、 羟胺 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 40.0h， 生成 4-(3-Amino-[1,2,4]oxadiazol-5-yl)-2,6-di-tert-butyl-phenol
  参考文献：
  名称：

  Novel 1,2,4-oxadiazoles and 1,2,4-thiadiazoles as dual 5-lipoxygenase and cyclooxygenase inhibitors

  摘要：

  A series of 1,2,4-oxadiazoles and 1,2,4-thiadiazoles containing a 2,6-di-tert-butylphenol substituent were prepared and evaluated as dual inhibitors of 5-lipoxygenase and cyclooxygenase in rat basophilic leukemia (RBL-1) cells. Several of these compounds show oral efficacy in the rat carageenan footpad edema (CFE) and mycobacterium footpad edema (MFE) antiinflammatory models, without concomitant gastric ulceration. Structure-activity relationships are discussed. The best compounds (ID40 values in MFE of 3-8 mg/kg po) contain guanidine-derived substituents on the heterocyclic ring.

  DOI：

  10.1021/jm00098a015
• 作为产物：
  描述：

  3,5-二叔丁基-4-羟基苯甲醛 在 吡啶 、 盐酸 、 盐酸羟胺 作用下， 以 甲醇 、 乙醇 为溶剂， 生成 苯甲亚胺酸,3,5-二(1,1-二甲基乙基)-4-羟基-,乙基酯
  参考文献：
  名称：

  Mueller,E. et al., Justus Liebigs Annalen der Chemie, 1961, vol. 645, p. 36 - 52

  摘要：

  DOI：

文献信息

• Synthesis and properties of symm-triazine derivatives. 4. Synthesis of 2,4,6-trisubstituted symm-triazines containing sterically-hindered phenol fragments
  作者：V. I. Kelarev、F. Laawad Yakhya、R. A. Karakhanov、A. F. Lunin、O. V. Malova

  DOI：10.1007/bf00515432

  日期：1986.1
• KELAREV, V. I.;YAXYA, F. LAAUAD;KARAZANOV, R. A.;LUNIN, A. F., XIMIYA GETEROTSIKL. SOEDIN., 1986, N 1, 107-113
  作者：KELAREV, V. I.、YAXYA, F. LAAUAD、KARAZANOV, R. A.、LUNIN, A. F.

  DOI：——

  日期：——
• Novel 1,2,4-oxadiazoles and 1,2,4-thiadiazoles as dual 5-lipoxygenase and cyclooxygenase inhibitors
  作者：Paul C. Unangst、Gary P. Shrum、David T. Connor、Richard D. Dyer、Denis J. Schrier

  DOI：10.1021/jm00098a015

  日期：1992.10

  A series of 1,2,4-oxadiazoles and 1,2,4-thiadiazoles containing a 2,6-di-tert-butylphenol substituent were prepared and evaluated as dual inhibitors of 5-lipoxygenase and cyclooxygenase in rat basophilic leukemia (RBL-1) cells. Several of these compounds show oral efficacy in the rat carageenan footpad edema (CFE) and mycobacterium footpad edema (MFE) antiinflammatory models, without concomitant gastric ulceration. Structure-activity relationships are discussed. The best compounds (ID40 values in MFE of 3-8 mg/kg po) contain guanidine-derived substituents on the heterocyclic ring.
• Mueller,E. et al., Justus Liebigs Annalen der Chemie, 1961, vol. 645, p. 36 - 52
  作者：Mueller,E. et al.

  DOI：——

  日期：——