3-dimethylamino-m-methylpropiophenone hydrochloride | 84498-31-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-dimethylamino-m-methylpropiophenone hydrochloride
• 英文别名: 3-(Dimethylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride；3-(dimethylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
• CAS: 84498-31-7
• 化学式: C₁₂H₁₇NO*ClH
• 分子量: 227.734
• InChiKey: BGAKFOFDUWWCOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.28
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  21.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-dimethylamino-m-methylpropiophenone hydrochloride 在 氢氧化钾 作用下， 生成 4-(3-甲基苯基)-4-氧代戊酸
  参考文献：
  名称：

  Ramanama, C. V.; Naik, C. G.; Paknikar, S. K., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1982, vol. 21, p. 761 - 762

  摘要：

  DOI：
• 作为产物：
  描述：

  聚合甲醛 、 盐酸二甲胺 、 3'-甲基苯乙酮 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 48.0h， 生成 3-dimethylamino-m-methylpropiophenone hydrochloride
  参考文献：
  名称：

  铜催化的硼酰化立体选择性构建γ-内酰胺

  摘要：

  已经开发了一种通用且高度立体选择性的硼化环化反应以生成多官能化的γ-内酰胺。这些键环系统的立体选择性合成至关重要，因为它们在天然产物中无处不在。我们报道了二取代和三取代的γ-内酰胺核的非对映体和对映体选择性结构，并举例说明了富含对映体的季碳。

  DOI：

  10.1021/acs.orglett.0c02837

文献信息

• Synthesis of new 3-aryl-4,5-dihydropyrazole-1-carbothioamide derivatives. An investigation on their ability to inhibit monoamine oxidase
  作者：E. Maccioni、S. Alcaro、F. Orallo、M.C. Cardia、S. Distinto、G. Costa、M. Yanez、M.L. Sanna、S. Vigo、R. Meleddu

  DOI：10.1016/j.ejmech.2010.07.009

  日期：2010.10

  investigate their monoamine oxidase inhibitory activity. The chemical structures of the compounds have been characterized by means of their IR, 1H NMR, 13C NMR spectroscopic data and elemental analyses. All the active compounds showed a selective activity towards the B isoform of the enzyme, regardless of the substitution on the heterocyclic ring. The inhibition of the enzymatic activity was measured on

  为了研究它们对单胺氧化酶的抑制活性，已经合成了一些不同取代的3-芳基-4,5-二氢吡唑-1-碳硫代酰胺。化合物的化学结构已通过其IR，1 H NMR，13 C NMR光谱数据和元素分析进行了表征。不论杂环上的取代如何，所有活性化合物均显示出对酶B同工型的选择性活性。测定了在杆状病毒感染的BTI昆虫细胞中表达的人重组MAO同工型对酶活性的抑制。进行对接实验的目的是合理化抑制最具活性和选择性的化合物的机理。
• Imine-enamine tautomerism of dihydroazolopyrimidines. 3. 5-Aryl-substituted 4,7(6,7)-dihydro-1,2,4-triazolo[1,5-a]pyrimidines
  作者：S. M. Desenko、V. D. Orlov、V. V. Lipson、O. V. Shishkin、S. V. Lindeman、Yu. T. Struchkov

  DOI：10.1007/bf00471754

  日期：1991.11
• Ramanama, C. V.; Naik, C. G.; Paknikar, S. K., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1982, vol. 21, p. 761 - 762
  作者：Ramanama, C. V.、Naik, C. G.、Paknikar, S. K.

  DOI：——

  日期：——
• Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate
  作者：Pusu Zhao、Xiumei Gao、Jie Song、Xiaojun Sun、Wu lan Zeng

  DOI：10.1016/j.saa.2011.02.040

  日期：2011.6

  3-(1H-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate (BOTN) has been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For BOTN, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-311G** method can simulate the IR of BOTN on the whole. Based on the vibration analysis, thermodynamic properties of BOTN have been calculated. The correlative equations between the thermodynamic properties and the temperatures have also been listed. The experimental UV-vis spectra present two peaks and theoretical UV-vis spectra obtained by TD-DFT method exhibit three peaks. The comparison between them suggests that the B3LYP/6-311G** method can only approximately simulate the UV-vis spectra of BOTN. The fluorescence determination reveals two emission bands at 423 and 489 nm, respectively. (C) 2011 Elsevier B.V. All rights reserved.
• Dimmock; Shyam; Smith, Pharmazie, 1984, vol. 39, # 7, p. 467 - 470
  作者：Dimmock、Shyam、Smith

  DOI：——

  日期：——