Category: 14248-66-9

Recommanded Product: 3,5-Dimethyl-4-nitropyridine 1-oxide. 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. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals.

Ab initio electrostatic potentials for mols. can readily be mapped onto their Hirshfeld surfaces and displayed within a crystal packing diagram. In this manner the close mol. contacts in the crystal can be rationalized and discussed in terms of the electrostatic complementarity of touching surface patches in adjacent mols. By way of example a detailed discussion is given of mol. electrostatic potentials for a large number of small, sym., cyclic mols. that crystallize in space groups P41212 or P43212, with a focus on the qual. insight that can be obtained and the ways in which this complements the intermol. electrostatic energies recently reported for some of these materials.

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Shiro, Motoo; Yamakawa, Masumi; Kubota, Tanekazu published an article about the compound: 3,5-Dimethyl-4-nitropyridine 1-oxide( cas:14248-66-9,SMILESS:O=[N+](C1=C(C)C=[N+]([O-])C=C1C)[O-] ).Formula: C7H8N2O3. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:14248-66-9) through the article.

The crystal structures of 3-methyl-4-nitropyridine N-oxide (I), tetragonal 3,5-dimethyl-4-nitropyridine N-oxide (II) and orthorhombic 3,5-dimethyl-4-nitropyridine N-oxide (III) determined I is orthorhombic, space group P212121, with a 21.359(2), b 6.111(1), and c 5.132(1) Å; Z = 4. II is tetragonal, space group P41212, with a 7.443(1), and c 13.447(1) Å; Z = 4. III is orthorhombic, space group Pbca, with a 7.329(1), b 14.912(2), and c 13.852(2) Å; Z = 8. The intensity data were collected on a 4-circle diffractometer by use of Zr-filtered Mo Kα radiation. The structures were refined by a block-diagonal least-squares method to R = 0.062 for I (661 reflections), 0.051 for II (472) and 0.085 for III (941). The twist angles of the nitro group out of the mol. plane are 16.7, 49.4 and 51.1.degree., and the N-O distances of the N-oxide group are 1.292 (1.299 after libration corrections), 1.289 (1.293) and 1.302 (1.306) Å, resp. The contribution of the quinoid structure to the resonance forms is significant in the 2 mols., as in 4-nitropyridine N-oxide. The intramol. charge transfer from the N-oxide group O atom to the nitro group plays an important role in stabilizing these mols. in less-twisted conformations than those of their related compounds

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SDS of cas: 14248-66-9. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Single-Step versus Stepwise Two-Electron Reduction of Polyarylpyridiniums: Insights from the Steric Switching of Redox Potential Compression. Author is Fortage, Jerome; Peltier, Cyril; Perruchot, Christian; Takemoto, Yohei; Teki, Yoshio; Bedioui, Fethi; Marvaud, Valerie; Dupeyre, Gregory; Pospisil, Lubomir; Adamo, Carlo; Hromadova, Magdalena; Ciofini, Ilaria; Laine, Philippe P.; M.

Contrary to 4,4′-dipyridinium (i.e., archetypal Me viologen), which is reduced by two single-electron transfers (stepwise reduction), the 4,1′-dipyridinium isomer (so-called “”head-to-tail”” isomer) undergoes two electron transfers at apparently the same potential (single-step reduction). A combined theor. and exptl. study has been undertaken to establish that the latter electrochem. behavior, also observed for other polyarylpyridinium electrophores, is due to potential compression originating in a large structural rearrangement. Three series of branched expanded pyridiniums (EPs) were prepared: N-aryl-2,4,6-triphenylpyridiniums (Ar-TP), N-aryl-2,3,4,5,6-pentaphenylpyridiniums (Ar-XP), and N-aryl-3,5-dimethyl-2,4,6-triphenylpyridinium (Ar-DMTP). The intramol. steric strain was tuned via N-pyridinio aryl group (Ar) Ph (Ph), 4-pyridyl (Py), and 4-pyridylium (qPy) and their bulky 3,5-di-Me counterparts, xylyl (Xy), lutidyl (Lu), and lutidylium (qLu), resp. Ferrocenyl subunits as internal redox references were covalently appended to representative electrophores in order to count the electrons involved in EP-centered reduction processes. Depending on the steric constraint around the N-pyridinio site, the two-electron reduction is single-step (Ar = Ph, Py, qPy) or stepwise (Ar = Xy, Lu, qLu). This steric switching of the potential compression is accurately accounted for by ab initio modeling (D. Functional Theory, DFT) that proposes a mechanism for pyramidalization of the Npyridinio atom coupled with reduction When the hybridization change of this atom is hindered (Ar = Xy, Lu, qLu), the first reduction is a one-electron process. Theory also reveals that the single-step two-electron reduction involves couples of redox isomers (electromers) displaying both the axial geometry of native EPs and the pyramidalized geometry of doubly reduced EPs. This picture is confirmed by a combined UV-vis-NIR spectroelectrochem. and time-dependent DFT study: comparison of in situ spectroelectrochem. data with the calculated electronic transitions makes it possible to both evidence the distortion and identify the predicted electromers, which play decisive roles in the electron-transfer mechanism. Last, this mechanism is further supported by in-depth anal. of the electronic structures of electrophores in their various reduction states (including electromeric forms).

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SDS of cas: 14248-66-9. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Studies on chemical carcinogens. XV. Carcinogenicity and mutagenicity of 4-nitropyridine 1-oxide derivatives. Author is Takahashi, Kazuhiko; Huang, Guang-Fu; Araki, Misako; Kawazoe, Yutaka.

The carcinogenicity and mutagenicity of 4-nitropyridine 1-oxide (I) [1124-33-0] and 7 of its alkyl derivatives were tested on mice and on Salmonella typhimurium strains and Escherichia coli strains. 3-Methyl compound [1074-98-2] was the most potent carcinogen, followed by 3-ethyl [35363-12-3] and then I. The mutagenicity was the most potent in 3-methyl derivative, 2,3-dimethyl [37699-43-7], and 2,5-Dimethyl [21816-42-2], moderate in I,and 2-Methyl [5470-66-6] and 2,6-dimethyl [4808-64-4], and to a least extent in 3,5-dimethyl [14248-66-9] derivative of I. Structure-mutagenicity relation was discussed on the basis of the mol. mechanism of the carcinogenesis of I. Quant. relation between mutagenicity and carcinogenicity was not strictly found among the compounds examined

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Application In Synthesis of 3,5-Dimethyl-4-nitropyridine 1-oxide. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Dipole moments and spectroscopic properties of methyl-4-nitropyridine N-oxides. Author is Puszko, A.; Wasylina, L.; Pawelka, Z..

Mol. dipole moments and dipole moments of interaction of 7 Me derivatives of 4-nitropyridine N-oxides were determined in benzene solution Polar and 13C-NMR and UV/Vis manifestations of intramol. interaction indicate that the Me groups modify the electronic interaction between the NO and NO2 groups mainly through steric strain.

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Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Syntheses of sterically hindered zwitterionic pyridinium phenolates as model compounds in nonlinear optics. Part 2..Recommanded Product: 3,5-Dimethyl-4-nitropyridine 1-oxide.

Pyridinium phenolates possess a dissym. delocalized π-electron system providing a huge quadratic nonlinearity. They are a promising class of mols. for applications in photoelectronics and photonics. Semiempirical calculations indicate that the interplanar angle between the two aromatic rings leads to enhancement in the NLO properties of these compounds The confirmation of this feature may be provided by the study of a new series of sterically hindered pyridinium phenolates bearing two tert-Bu substituents at the ortho position(s) of the phenolate functionality. Such bulky groups would enhance the solubility of zwitterions in organic solvents and would limit the formation of aggregates. Their efficient preparations by using Suzuki cross-coupling reactions involving 3,5-dialkylated 4-bromopyridine N-oxides are described.

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Safety of 3,5-Dimethyl-4-nitropyridine 1-oxide. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Thermodynamics of protonation of weak bases in sulfuric acid-water media, determined using the excess acidity method. Author is Cox, Robin A.; Yates, Keith.

The excess acidity method was used to investigate the thermodn. of the protonation process for those weak bases for which the ionization ratios (or optical densities) at several temperatures were measured in aqueous H2SO4. Standard enthalpies and entropies, at 25° in the aqueous reference state, are given for 13 primary, 1 secondary, and 2 tertiary nitroanilines, 3 cyclocompds., 13 triphenylmethanols, 3 other carbocation precursors, 2 ketones, 9 pyridines, and 9 azine N-oxides. Guidelines for estimating pKBH+ at any temperature for other weak bases are discussed.

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Recommanded Product: 14248-66-9. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Methyl-substituted 4-nitropyridine N-oxides as ligands: Structural, spectroscopic, magnetic and cytotoxic characteristics of copper(II) complexes. Author is Puszko, Aniela; Wasylina, Lucyna; Pelczynska, Marzena; Staszak, Zbigniew; Adach, Anna; Cieslak-Golonka, Maria; Kubiak, Maria.

Seven new mono- and dinuclear Cu(II) complexes containing various Me substituted 4-nitropyridine N-oxides as ligands were isolated and characterized physicochem. and biol. The characterization included elemental anal., magnetic and spectroscopic methods (diffuse reflectance and UV-visible absorption, IR, FIR). A single crystal x-ray diffraction anal. was performed for the complex with 2,5-dimethyl-4-nitropyridine N-oxide. Trans- and cis-square planar configuration around Cu ion was established for mono- and dinuclear species, resp. In methanolic solutions the dinuclear species decompose into mononuclear ones with increasing 4 → 6 coordination number with attachment of two solvent mols. The IR spectra showed that the strength of the Cu-ligand bond gauged by the degree of N-O elongation changed irregularly with position and number of Me groups. Cytotoxic studies on the MCF-7 human breast cancer line revealed a structure-activity relation: double blocking of the NO2 group with two CH3 groups rendered the complex completely inactive. The complexes were not significantly active against human cancer cell lines A549 (non-small cell lung carcinoma) and HL-60 (human promyelocytic leukemia) (no data).

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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 3,5-Dimethyl-4-nitropyridine 1-oxide, is researched, Molecular C7H8N2O3, CAS is 14248-66-9, about Studies on diazepines. XXVI. Syntheses of 6H-1,4-diazepines and 1-acyl-1H-1,4-diazepines from 4-pyridyl azides, the main research direction is photochem ring enlargement azidopyridine; methoxydiazepine; diazepine methoxy; acylmethoxydiazepine.Recommanded Product: 3,5-Dimethyl-4-nitropyridine 1-oxide.

Photolysis of 4-azidopyridines I (R-R3 = H, Me) in the presence of methoxide resulted in ring expansion to give 5-methoxy-6H-1,4-diazepines II (R-R3 = H, Me), presumably via azirine intermediates derived from the initially formed singlet pyridylnitrenes. Treatment of II (R-R3 = H) with R4COCl (R4 = Ph, Me, EtO) in pyridine afforded the 1-acyldiazepines III (R4 = Ph, Me, EtO), whose structures were confirmed by means of thermal and photochem. reactions.

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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: 14248-66-9, is researched, SMILESS is O=[N+](C1=C(C)C=[N+]([O-])C=C1C)[O-], Molecular C7H8N2O3Journal, Article, Cancer Research called Breakage of a DNA-protein complex inducd by 4-nitroquinoline 1-oxide, 4-nitropyridine 1-oxide, and their derivatives in cultured mouse fibroblasts, Author is Andoh, Toshiwo; Ide, Toshinori; Saito, Morihiko; Kawazoe, Yutaka, the main research direction is carcinogen protein DNA complex; nitroquinoline oxide DNA protein complex; nitropyridine oxide DNA protein complex.Application In Synthesis of 3,5-Dimethyl-4-nitropyridine 1-oxide.

The effects of a number of 4-nitroquinoline 1-oxide and 4-nitropyridine 1-oxide derivatives, with varying carcinogenic potencies, on the scission of proteins-DNA complexes were studied in cultured mouse fibroblasts, strain L·P3. With 22 4-nitroquinoline 1-oxide derivatives and 12 4-nitropyridine 1-oxide derivatives tested, an excellent correlation was found between the scission effect of each compound and its carcinogenicity. All carcinogens, whether strong or weak, showed pos. results in the scission test. Strong carcinogens such as 4-nitroquinoline 1-oxide (I) [56-57-5], 2-methyl-4-nitroquinoline 1-oxide [4831-62-3], 6-methyl-4-nitroquinoline 1-oxide [715-48-0], 6-chloro-4-nitroquinoline 1-oxide [3741-12-6], and 4-hydroxyaminoquinoline 1-oxide [4637-56-3] induced the scission at a low concentration of 1 × 10-5M., while weak carcinogens such as 3-methyl-4-nitroquinoline 1-oxide [14073-00-8], 6-n-butyl-4-nitroquinoline 1-oxide [21070-32-6], 6-tert-butyl-4-nitroquinoline 1-oxide [23484-01-7], 6-n-hexyl-4-nitroquinoline 1-oxide [23484-03-9], and 6-carboxy-4-nitroquinoline 1-oxide [1425-67-8] only produced the same effect at dose levels higher than 5 × 10-5M. On the other hand, some noncarcinogenic derivatives such as 8-nitroquinoline 1-oxide [14753-18-5], 4-hydroxy-quinoline 1-oxide [3039-74-5], 4-aminoquinoline 1-oxide [2508-86-3], and 6-nitroquinoline [613-50-3] could not induce the scission, while other noncarcinogens such as 3-nitroquinoline 1-oxide [7433-86-5], 5-nitroquinoline 1-oxide [7613-19-6], and 5-nitroquinoline [607-34-1] did induce scission at concentrations >1 × 10-4M. Throughout these tests the effective concentrations of active compounds were generally much lower than the concentration at which the compounds were cytotoxic; the implication of the results and the feasibility of the present method of anal. as a screening procedure for potential carcinogens and mutagens are discussed.

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