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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Hansen, Poul Erik; Spanget-Larsen, Jens researched the compound: 8-Hydroxyquinoline 1-oxide( cas:1127-45-3 ).Product Details of 1127-45-3.They published the article 《On prediction of OH stretching frequencies in intramolecularly hydrogen bonded systems》 about this compound( cas:1127-45-3 ) in Journal of Molecular Structure. Keywords: intramol hydrogen bond stretching frequency hydroxyquinoline oxide. We’ll tell you more about this compound (cas:1127-45-3).

OH stretching frequencies are investigated for a series of non-tautomerizing systems with intramol. hydrogen bonds. Effective OH stretching wavenumbers are predicted by the application of empirical correlation procedures based on the results of B3LYP/6-31G(d) theor. calculations in the harmonic and PT2 anharmonic approximations, as well as on exptl. NMR parameters, i.e., proton chem. shifts (δ H) and two-bond deuterium isotope effects on 13C chem. shifts (2ΔCOD). The procedures are applied in a discussion of the spectra of 2,6-dihydroxy-4-methylbenzaldehyde and 8-hydroxyquinoline N-oxide. The spectrum of the former displays a broad, composite band between 3500 and 2500 cm-1 which can be assigned to overlapping monomer and dimer contributions. In the latter case, the results support a reassignment of the OH stretching band of 8-hydroxyquinoline N-oxide; the reassignment is supported by correlation with the IR spectra of a series of substituted derivatives

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Product Details of 1127-45-3. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Regioselective Metal-Free C2-H Arylation of Quinoline N-Oxides with Aryldiazonium Salts/Anilines under Ambient Conditions. Author is Kumar, Rakesh; Dhiman, Ankit Kumar; Sharma, Upendra.

Herein, a base-promoted direct C2-H arylation of quinoline N-oxides with aryldiazonium salts under metal-free conditions is reported. This reaction avoids the need for an oxidant, metal catalyst, or inert atm. and proceeds through a highly regioselective C-H bond functionalization to provide a series of C2-arylated quinoline N-oxides. Abundantly available amines (anilines and heteroaryl amines) can also be employed as arylating agents through an in situ diazotization process, thereby affording a library of diverse 2-arylquinoline N-oxides in moderate-to-good yields. The synthesized 2-arylated quinoline N-oxides were further converted into C8-substituted quinolines to demonstrate the applicability of this catalytic approach. A radical pathway is proposed for the C2 arylation, based on a preliminary mechanistic study.

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Product Details of 1127-45-3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Molecular reorganization of selected quinoline derivatives in the ground and excited states-Investigations via static DFT. Author is Blaziak, Kacper; Panek, Jaroslaw J.; Jezierska, Aneta.

Quinoline derivatives undergo internal reorganizations via the observed excited-state-induced intramol. proton transfer (ESIPT). Here, we report on computations for selected 12 quinoline derivatives possessing three kinds of intramol. hydrogen bonds. D. functional theory was employed for the current investigations. The metric and electronic structure simulations were performed for the ground state and first excited singlet and triplet states. The computed potential energy profiles do not show a spontaneous proton transfer in the ground state, whereas excited states exhibit this phenomenon. Atoms in Mols. (AIM) theory was applied to study the nature of hydrogen bonding, whereas Harmonic Oscillator Model of aromaticity index (HOMA) provided data of aromaticity evolution as a derivative of the bridge proton position. The AIM-based topol. anal. confirmed the presence of the intramol. hydrogen bonding. In addition, using the theory, we were able to provide a quant. illustration of bonding transformation: from covalent to the hydrogen. On the basis of HOMA anal., we showed that the aromaticity of both rings is dependent on the location of the bridge proton. Further, the computed results were compared with exptl. data available. Finally, ESIPT occurrence was compared for the three investigated kinds of hydrogen bridges, and competition between two bridges in one mol. was studied. (c) 2015 American Institute of Physics.

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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 1127-45-3, is researched, Molecular C9H7NO2, about Molecular reorganization of selected quinoline derivatives in the ground and excited states-Investigations via static DFT, the main research direction is quantum chem ESIPT quinoline derivatives intramol hydrogen bond.HPLC of Formula: 1127-45-3.

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Recommanded Product: 1127-45-3. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Behavior of N-oxide derivatives in atmospheric pressure ionization mass spectrometry. Author is Ibrahim, Hany; Couderc, Francois; Perio, Pierre; Collin, Fabrice; Nepveu, Francoise.

RATIONALE : Indolone-N-oxide derivatives possess interesting biol. properties. The anal. of these compounds using mass spectrometry (MS) may lead to interference or under-estimation due to the tendency of the N-oxides to lose oxygen. All the previous works focused only on the temperature of the heated parts (vaporizer and ion-transfer tube) of the mass spectrometer without investigating other parameters. This work is extended to the investigation of other parameters. METHODS : The behavior of N-oxides during atm. pressure chem. ionization (APCI) and electrospray ionization (ESI) has been investigated using MSn ion trap mass spectrometry. Different parameters were investigated to clarify the factors implicated in the deoxygenation process. The investigated parameters were vaporizer temperature (APCI), ion-transfer tube temperature, solvent type, and the flow rates of the sheath gas, auxiliary gas, sweep gas and mobile phase. RESULTS : The deoxygenation increased when the vaporizer temperature increased. The extent of the ‘thermally’ induced deoxygenation was inversely proportional to the ion-transfer tube temperature and auxiliary gas flow rate and in direct proportion to the mobile phase flow rate. Deoxygenation was not detected under MS/MS fragmentation and hence it is a non-collision-induced dissociation N-Oxides have the tendency to form abundant ‘non-classical’ dimers under ESI, which fragment via dehydration rather than giving their corresponding monomer. CONCLUSIONS : Deoxygenation is not solely a ‘classical’ thermal process but it is a thermal process that is solvent-mediated in the source. Deoxygenation was maximal with an APCI source while dimerization was predominant with an ESI source. Therefore, attention should be paid to these mol. changes in the mass spectrometer as well as to the choice of the ionization mode for N-oxides. Copyright © 2013 John Wiley & Sons, Ltd.

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Category: quinoxaline. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study. Author is Panek, Jaroslaw J.; Blaziak, Kacper; Jezierska, Aneta.

Car-Parrinello mol. dynamics simulations were carried out for 8-hydroxyquinoline N-oxide (1) and 2-carboxyquinoline N-oxide (2) in vacuo and in the solid state. The first-principle approach was employed to intramol. hydrogen bond features present in the studied quinoline N-oxides. Grimme’s dispersion correction was employed throughout the study. Special attention was devoted to the solid-state computations knowing that in the mol. crystals, strong and weak interactions are responsible for spatial organization and mol. properties of mols. On the basis of Car-Parrinello mol. dynamics, it was possible to reproduce the hydrogen bond dynamics as well as to investigate the vibrational features on the basis of Fourier transform of the at. velocity autocorrelation function. The free energy surfaces for proton motion were reproduced by unconstrained CPMD runs as well as by metadynamics. Larger flexibility of the bridge proton in 2 was noticed. The computations are verified by exptl. X-ray and IR data available.

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The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 8-Hydroxyquinoline 1-oxide( cas:1127-45-3 ) is researched.COA of Formula: C9H7NO2.Gonzalez-Baro, Ana C.; Baran, Enrique J. published the article 《Oxovanadium(IV) and oxovanadium(V) complexes of 8-hydroxyquinoline-N-oxide》 about this compound( cas:1127-45-3 ) in Journal of Coordination Chemistry. Keywords: vanadyl hydroxyquinoline oxide hydroxide complex preparation; oxovanadium hydroxyquinoline oxide hydroxide complex preparation. Let’s learn more about this compound (cas:1127-45-3).

The oxovanadium(IV) and oxovanadium(V) complexes, VO(NOQ)2 and VO(NOQ)2OH, resp., containing the N-oxide of 8-hydroxyquinoline (NOQH) as a ligand were synthesized and characterized by elemental anal., IR, Raman and electronic spectroscopy. The vibrational spectra are discussed in detail and a full assignment in the spectral range between 1700-200 cm-1 is proposed. Some comparisons with related species are made.

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Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 1127-45-3, is researched, SMILESS is OC1=CC=CC2=CC=C[N+]([O-])=C12, Molecular C9H7NO2Journal, Article, Research Support, Non-U.S. Gov’t, Organic Letters called Iodine-Catalyzed Direct C-H Alkenylation of Azaheterocycle N-Oxides with Alkenes, Author is Zhang, Zhenhao; Pi, Chao; Tong, Heng; Cui, Xiuling; Wu, Yangjie, the main research direction is crystal mol structure styryl quinoline; styryl azaheterocycle preparation; iodine catalyzed alkenylation azaheterocycle oxide styrene.SDS of cas: 1127-45-3.

An efficient and regioselective alkenylation of azaheterocycle N-oxides with alkenes catalyzed by iodine under metal- and external oxidant-free reaction conditions has been developed. A variety of (E)-2-styrylazaheterocycles have been produced in moderate to excellent yields. The mechanistic exploration indicated that the N-oxide group played dual roles as both the directing group and an internal oxidant in this catalytic cycle.

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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Boykin, D. W.; Balakrishnan, P.; Baumstark, A. L. researched the compound: 8-Hydroxyquinoline 1-oxide( cas:1127-45-3 ).Synthetic Route of C9H7NO2.They published the article 《Natural abundance oxygen-17 NMR spectroscopy of heterocyclic N-oxides and di-N-oxides. Structural effects》 about this compound( cas:1127-45-3 ) in Journal of Heterocyclic Chemistry. Keywords: NMR oxygen heterocyclic oxide; azine oxide oxygen NMR. We’ll tell you more about this compound (cas:1127-45-3).

The 17O chem. shift data for a series of azine N-oxides, diazine N-oxides and di-N-oxides at natural abundance are reported. Isomeric Me substituted quinoline N-oxides exhibited chem. shifts which are interpreted in terms of electronic and compressional effects. The 17O chem. shift for 8-methylquinoline N-oxide (370 ppm) is deshielded by 25 ppm more than predicted, based upon electronic considerations. The 17O chem. shift for the N-oxide of 8-hydroxyquinoline (289 ppm) is substantially shielded as a result of intramol. hydrogen bonding. The relative 17O chem. shifts for diazine N-oxides of pyrazine, pyridazine and pyrimidine follow predictions based on back donation considerations. Because of solubility limitations, spectra of only 2 N,N’-dioxides were obtained. The chem. shift of benzopyrazine di-N-oxide in acetonitrile was shielded by 18 ppm compared to that of its mono N-oxide.

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Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Journal of the American Chemical Society called Palladium-Catalyzed Alkenylation of Quinoline-N-oxides via C-H Activation under External-Oxidant-Free Conditions, Author is Wu, Junliang; Cui, Xiuling; Chen, Lianmei; Jiang, Guojie; Wu, Yangjie, which mentions a compound: 1127-45-3, SMILESS is OC1=CC=CC2=CC=C[N+]([O-])=C12, Molecular C9H7NO2, Product Details of 1127-45-3.

The direct cross-coupling of quinoline-N-oxides with olefin derivatives has been realized using palladium acetate as the catalyst in the absence of external ligand and oxidant to give the corresponding 2-alkenylated quinolines and 1-alkenylated isoquinolines chemo- and regioselectively in 27-95% yield. The catalytic process is proposed to proceed via direct C-H bond activation of the quinoline-N-oxide with Pd(OAc)2 followed by Heck coupling with the olefin. The resultant N-oxide of the alkenylated quinoline can oxidize the reduced Pd(0) to regenerate the Pd(II) active species and simultaneously release the 2-alkenylated quinoline without using any external oxidants and reductants.

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