N-methyl-6-quinolone | 813418-41-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-methyl-6-quinolone
• 英文别名: 1-methylquinolinium-6-olate；N-methylquinolinium-6-olate；N-methyl-6-oxyquinolone；1-methyl-6-oxyquinolinium inner salt；6-hydroxy-1-methyl-quinolinium betaine；6-Hydroxy-1-methyl-chinolinium-betain；1-methyl-6-oxyquinolinium betaine；6QB；1-methylquinolin-1-ium-6-olate
• CAS: 813418-41-6
• 化学式: C₁₀H₉NO
• 分子量: 159.188
• InChiKey: QZNZRLKIBMZEIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  26.9
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  N-methyl-6-quinolone 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 6-hydroxy-1-methylquinolinium chloride
  参考文献：
  名称：

  Structure of 6-hydroxy-1-methylquinolinium chloride hydrate studied by X-ray, DFT calculations, FTIR and NMR spectroscopes

  摘要：

  The crystal structure of 6-hydroxy-1-methylquinolinium chloride hydrate (1), 6QBWHCl, is monoclinic, space group P2(1)/n and Z = 4. 1-Methyl-6-oxyquinolinium betaine, 6QB, is protonated and its OH group participates in a moderate hydrogen bond with water molecule (O(1)-H center dot center dot center dot O(W1)= 2.636(2) angstrom). The water molecule is further connected by a hydrogen bond to chloride ion (O(W1)-H(W2)center dot center dot center dot Cl(1)= 3.090(3) angstrom). Structures of five complexes (2-6) have been optimized by the B3LYP/6-311G(d, p) level of theory and the results have been compared with the X-ray data of 1. Linear correlations between the experimental H-1 and C-13 NMR chemical shifts (delta(exp)) of complexes 2-5 and the magnetic isotropic shielding constants (sigma(cal)) calculated by the GIAO/B3LYP/6-311G(d, p) approach, using the screening solvation model (COSMO), delta(exp) = a + b sigma(cal), are reported. The probable assignments of the anharmonic experimental solid state vibrational frequencies of anhydrous complex, 6QBHCl, based on the calculated B3LYP/6-311G(d, p) harmonic frequencies have been proposed. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.10.007
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 生成 N-methyl-6-quinolone
  参考文献：
  名称：

  Claus; Howitz, Journal fur praktische Chemie (Leipzig 1954), 1891, vol. <2> 43, p. 522

  摘要：

  DOI：

文献信息

• Calculation of Electron Transfer Rate Constants from Emission Spectra in Re(I) Chromophore−Quencher Complexes
  作者：Juan Pablo Claude、Kristin M. Omberg、Darryl S. Williams、Thomas J. Meyer

  DOI：10.1021/jp021216l

  日期：2002.8.1

  2-dichloroethane are described. Following Re 1 → 4,4'-R 2 bpy metal-to-ligand charge transfer (MLCT) excitation, intramolecular electron transfer leads to the transients, fac-[(4,4'-R 2 bpy)Re I I (CO) 3 (LA . - )] n + . They have been characterized by emission spectral fitting and transient absorption measurements and, for LA = OQD, by transient infrared measurements. As shown by analysis of excited-state

  发色团-猝灭剂复合物的光物理性质，FAc-[(4,4'-R2bpy)Re'(CO) 3 (LA)] n + (4,4'-R 2 bpy = 4,4'-R 2 -2,2'-联吡啶，R = Me 或 t Bu，LA = 醌受体配体，benz[g]-isoquinoline-5,10-dione (BIQD)，2-oxy-1,4-naphthoquinone 阴离子 (描述了 1,2-二氯乙烷中的 ONQ - )、½ 2,6-二羟基蒽醌二阴离子 (AFA 2 - ) 或吡啶鎓受体 1-甲基-6-羟喹啉 (OQD))。在 Re 1 → 4,4'-R 2 bpy 金属-配体电荷转移 (MLCT) 激发后，分子内电子转移导致瞬态，FAc-[(4,4'-R 2 bpy)Re II (CO) 3 (LA . - )] n + . 它们的特点是发射光谱拟合和瞬态吸收测量，对于 LA = OQD，通过瞬态红外
• Decker; Engler, Chemische Berichte, 1903, vol. 36, p. 1175
  作者：Decker、Engler

  DOI：——

  日期：——
• Ultrafast Solvation ofN-Methyl-6-quinolone Probes Local IR Spectrum
  作者：J. Luis Pérez Lustres、Sergey A. Kovalenko、Manuel Mosquera、Tamara Senyushkina、Wolfgang Flasche、Nikolaus P. Ernsting

  DOI：10.1002/anie.200501397

  日期：2005.9.5