Tag: M.W:100-200

Recommanded Product: 8-Hydroxyquinoline 1-oxide. 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 Theoretical investigation of the second and third order nonlinear optical properties of some fused heterocyclic aromatic compounds. Author is Bader, Mamoun M..

The authors report herein the results of coupled perturbed Hartree-Fock (CPHF) ab initio extended basis set calculations on the geometric structures, dipole moments, static 1st-order (α), 2nd-order (β), and 3rd-order polarizabilities (γ) of fused heterocyclic aromatic compounds based on quinoline. The effects of the presence/absence of the heteroatom as well as the introduction of other substituents at various positions in the ring system on these mol. properties are described. The effect of the presence of N-oxide is also examined Suggestions for the design of heterocyclic systems with enhanced polarizabilities are made.

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Quinoxaline – Wikipedia,
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Category: quinoxaline. 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: 1-(Bromomethyl)-4-ethylbenzene, is researched, Molecular C9H11Br, CAS is 57825-30-6, about Structure-based rational design, synthesis and antifungal activity of oxime-containing azole derivatives. Author is Xu, Yulan; Sheng, Chunquan; Wang, Wenya; Che, Xiaoying; Cao, Yongbing; Dong, Guoqiang; Wang, Shengzheng; Ji, Haitao; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian.

In an attempt to find novel azole antifungal agents with improved activity and broader spectrum, computer modeling was used to design a series of new azoles with piperidin-4-one O-substituted oxime side chains. Mol. docking studies revealed that they formed hydrophobic and hydrogen-bonding interactions with lanosterol 14α-demethylase of Candida albicans (CACYP51). In vitro antifungal assay indicates that most of the synthesized compounds showed good activity against tested fungal pathogens. In comparison with fluconazole, itraconazole and voriconazole, several compounds (such as I, R = H, 3-Cl, 2-F) show more potent antifungal activity and broader spectrum, suggesting that they are promising leads for the development of novel antifungal agents.

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Formula: C3H12Cl2N2. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: (S)-Propane-1,2-diamine dihydrochloride, is researched, Molecular C3H12Cl2N2, CAS is 19777-66-3, about Discovery of Potent and Selective Dipeptidyl Peptidase IV Inhibitors Derived from β-Aminoamides Bearing Substituted Triazolopiperazines. Author is Kim, Dooseop; Kowalchick, Jennifer E.; Brockunier, Linda L.; Parmee, Emma R.; Eiermann, George J.; Fisher, Michael H.; He, Huaibing; Leiting, Barbara; Lyons, Kathryn; Scapin, Giovanna; Patel, Sangita B.; Petrov, Aleksandr; Pryor, KellyAnn D.; Roy, Ranabir Sinha; Wu, Joseph K.; Zhang, Xiaoping; Wyvratt, Matthew J.; Zhang, Bei B.; Zhu, Lan; Thornberry, Nancy A.; Weber, Ann E..

A series of β-aminoamides bearing triazolopiperazines have been discovered as potent, selective, and orally active dipeptidyl peptidase IV (DPP-4) inhibitors by extensive structure-activity relationship (SAR) studies around the triazolopiperazine moiety. Among these, compound (I) with excellent in vitro potency (IC50 = 4.3 nM) against DPP-4, high selectivity over other enzymes, and good pharmacokinetic profiles exhibited pronounced in vivo efficacy in an oral glucose tolerance test (OGTT) in lean mice. On the basis of these properties, compound I has been profiled in detail. Further refinement of the triazolopiperazines resulted in the discovery of a series of extremely potent compounds with subnanomolar activity against DPP-4, i.e., 4-fluorobenzyl-substituted compound (II), which is notable for its superior potency (IC50 = 0.18 nM). X-ray crystal structure determination of compounds I and II in complex with DPP-4 enzyme revealed that (R)-stereochem. at the 8-position of triazolopiperazines is strongly preferred over (S) with respect to DPP-4 inhibition.

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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, Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya called Competing electrophilic aromatization of methylene-1,3- and -1,4-cyclohexadienes, Author is Rozenberg, V. I.; Nikanorov, V. A.; Gorbacheva, R. I.; Reutov, O. A., which mentions a compound: 57825-30-6, SMILESS is CCC1=CC=C(CBr)C=C1, Molecular C9H11Br, SDS of cas: 57825-30-6.

Reaction of 5:1 5-ethyl-6-methylene-1,3- (I) and 3-ethyl-6-methylene-1,4-cyclohexadiene (II) with HgCl2 followed by reduction with LiAlH4 gave 5:1 2- (III) and 4-EtC6H4Me (IV) in 90% overall yield. Adding a 10-fold excess of HCl gave 50:1 III-IV. Reaction of 5:1 I-II with AuBr3 or (Ph3P)AuBr3 gave 3.8:1 III-IV in 17 and 85% combined yield, resp.

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Application In Synthesis of (4-(Pyridin-4-yl)phenyl)methanol. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: (4-(Pyridin-4-yl)phenyl)methanol, is researched, Molecular C12H11NO, CAS is 217192-22-8, about Aerobic Oxidation of Alcohols and the Synthesis of Benzoxazoles Catalyzed by a Cuprocupric Coordination Polymer (Cu+-CP) Assisted by TEMPO. Author is Feng, Xun; Xu, Chen; Wang, Zhi-Qiang; Tang, Si-Fu; Fu, Wei-Jun; Ji, Bao-Ming; Wang, Li-Ya.

A Cu+-coordination polymer (CP) based on the tetranuclear unit {[(HSQPA)2Cu4(bipy)4]·2H2O}n·2nH2O was constructed through Cu2+ salt, 2-(sulfonylquinolin-8-yloxy)phthalic acid (H3SQPA), and 4,4′-bipyridine (bipy). This Cu+-CP combined with 2,2,6,6-tetramethylpiperidine-1-oxyl as the cocatalyst is an effective catalyst for aerobic oxidation of alcs. and the synthesis of benzoxazoles and can be recycled at least four times without losing its catalytic activity.

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Zhang, Qiao; Wang, Simin; Zhang, Qian; Xiong, Tao published the article 《Radical Addition-Triggered Remote Migratory Isomerization of Unactivated Alkenes to Difluoromethylene-Containing Alkenes Enabled by Bimetallic Catalysis》. Keywords: difluoromethyl alkene preparation diastereoselective; alkene radical addition isomerization.They researched the compound: 1-(Bromomethyl)-4-ethylbenzene( cas:57825-30-6 ).Reference of 1-(Bromomethyl)-4-ethylbenzene. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:57825-30-6) here.

A fascinating alkene remote migratory isomerization engendered by carbon radical addition to C=C bond in alkenes Ar(CH2)nCH=CH2 (Ar = C6H5, 4-FC6H4, 2-pyridyl, etc.; n = 2, 4, 5, 6, 7) via bimetallic catalysis has been disclosed. A diverse array of alkenes bearing distantly incorporated the difluoromethylene ArCH=CH(CH2)mCF2C(O)R (m = 1, 4, 5, 6, 9; R = OMe, OEt, morpholin-4-yl, etc.) functionality have been expediently obtained. The retainment of C=C bonds in products could serve as an useful synthetic platform furnishing otherwise difficult to access value-added densely functionalized difluoromethylene containing mols. In addition, some exptl. studies have been implemented to shed light on the probable mechanism.

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Quinoxaline – Wikipedia,
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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 8-Hydroxyquinoline 1-oxide(SMILESS: OC1=CC=CC2=CC=C[N+]([O-])=C12,cas:1127-45-3) is researched.Reference of 1-(Bromomethyl)-4-ethylbenzene. The article 《Effects of substituents on the intramolecular hydrogen bond in 8-quinolinol-N-oxides》 in relation to this compound, is published in Journal of the Indian Chemical Society. Let’s take a look at the latest research on this compound (cas:1127-45-3).

IR spectral and deuteration studies on 8-quinolinol-N-oxides and its 5-nitro-, 5-nitroso-, 5-amino-, 5-phenylazo-, 5,7-dibromo- and 5,7-diiodo-derivatives in solid and in solution state confirm the presence of a strong intramol. unsym. H bond involving the hydroxyl hydrogen atom and the N-oxide oxygen atom. The structure of the complex absorption pattern in the region 2850 cm-1-1800 cm-1 is explained in terms of Fermi resonance interaction between the νOH of O-H…O and the overtone and combination bands of (δOH + νC-O) and other fundamental vibrations of the mol. The absence of any significant absorptions in the νOH region in the spectra of 5,7-dichloro- and 5,7-dinitro-derivatives coupled with strong and broad absorption in 1500 cm-1-600 cm-1 region is perhaps due to the presence of very short hydrogen bonds in these compounds

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《On prediction of OH stretching frequencies in intramolecularly hydrogen bonded systems》. Authors are Hansen, Poul Erik; Spanget-Larsen, Jens.The article about the compound:8-Hydroxyquinoline 1-oxidecas:1127-45-3,SMILESS:OC1=CC=CC2=CC=C[N+]([O-])=C12).Category: quinoxaline. Through the article, more information about this compound (cas:1127-45-3) is conveyed.

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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Quinoxaline – Wikipedia,
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In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Oxidation of 1-naphthol and related phenols with hydrogen peroxide and potassium superoxide catalyzed by 5,10,15,20-tetraarylporphyrinatoiron(III) chlorides in different reaction conditions, published in 1999-01-08, which mentions a compound: 1127-45-3, Name is 8-Hydroxyquinoline 1-oxide, Molecular C9H7NO2, Application In Synthesis of 8-Hydroxyquinoline 1-oxide.

Reaction of 1-naphthol and related phenols with hydrogen peroxide catalyzed by 5,10,15,20-tetra(pentafluorophenyl)porphyrinatoiron(III) chloride gives quinones and oxidative coupling products, whereas the reaction of naphthols with hydrogen peroxide catalyzed by 5,10,15,20-tetramesitylporphyrinatoiron(III) chloride gives the above products along with quinone epoxides in moderate yields. The reaction of quinone with potassium superoxide catalyzed by Me12TPPFe(III)Cl and p-MeOTPPFe(III)Cl give higher yields of quinone epoxides than the reaction of quinone with hydrogen peroxide catalyzed by 5,10,15,20-tetraarylporphyrinatoiron(III) chlorides.

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Quinoxaline – Wikipedia,
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Quality Control of 8-Hydroxyquinoline 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: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Magnetic study of a one-dimensional Mn(II) coordination polymer dealing with π-π stacking.

A new one-dimensional chain manganese(II) coordination polymer, {[Mn(μ-Dpd)(Q)2(H2O)2]2(ClO4)}n (Dpd = 2,5-dimethylpyrazine-1,4-dioxide; Q = 8-hydroxylquinoline N-oxide), was synthesized with 2,5-dimethylpyrazine-1,4-dioxide as bridge ligand and 8-hydroxylquinoline N-oxide as terminal ligand, and its crystal structure determined by X-ray crystallog. The structure anal. indicates that there are two pathways for magnetic interactions: one is through bridge ligand 2,5-dimethylpyrazine-1,4-dioxide, and another is by π-π stacking of adjacent quinoline rings. The theor. calculations reveal that there exist a anti-ferromagnetic interaction from spin delocalization and a ferromagnetic interaction from spin polarization for 2,5-dimethylpyrazine-1,4-dioxide bridge pathway, but the anti-ferromagnetic interaction is stronger than the ferromagnetic interaction leading to an anti-ferromagnetic interaction with J = -2.53 cm-1, whereas for the π-π stacking pathway it resulted in a ferromagnetic interaction with J = 0.013 cm-1. The exptl. fitting on the data of the variable temperature magnetic susceptibilities gave the magnetic interaction constant J = 0.07 cm-1, which is similar with the results of the theor. calculations

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Reference:
Quinoxaline – Wikipedia,
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