Month: April 2022

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.Madruga, Marta Suely; Mottram, Donald S. researched the compound: 1-(Furan-2-yl)propan-1-one( cas:3194-15-8 ).Related Products of 3194-15-8.They published the article 《The effect of pH on the formation of volatile compounds produced by heating a model system containing 5′-IMP and cysteine》 about this compound( cas:3194-15-8 ) in Journal of the Brazilian Chemical Society. Keywords: IMP cysteine heating pH volatile compound. We’ll tell you more about this compound (cas:3194-15-8).

The identification of volatile compounds formed from the reactions of Inosine-5′-Monophosphate (5′-IMP) with Cysteine at three different pH (3.0; 4.5; 6.0) and 140 °C were performed using dynamic headspace anal. The results gave over 90 volatile compounds, mainly heterocyclic compounds, including sulfur containing furans, thiophenes, thiazoles, furans, alkyl sulfides, bicyclic compounds and cyclic sulfides. The studies showed that sulfur-substituted furans, mercaptoketones and alkylfurans were formed mainly at acidic pH, while pyrazines were completely inhibited at high pH. These findings support an earlier observation that pH has a great influence on volatile compounds formed in Maillard type reactions.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1-(Furan-2-yl)propan-1-one, is researched, Molecular C7H8O2, CAS is 3194-15-8, about Rh/Cu-Catalyzed Ketone β-Functionalization by Merging Ketone Dehydrogenation and Carboxyl-Directed C-H Alkylation, the main research direction is rhodium copper catalyzed ketone dehydrogenation carbon hydrogen alkylation; dehydrogenation alkylation ketone carboxylic acid TEMPO agent.Electric Literature of C7H8O2.

An efficient Rh/Cu-catalyzed method has been developed for the direct β-arylation or alkenylation of ketones using (hetero)aryl or alkenyl carboxylic acids as coupling partners. This direct ketone β-functionalization reaction proceeded via the merging of Cu-catalyzed ketone dehydrogenative desaturation and Rh-catalyzed carboxyl-directed C-H alkylation, exhibiting a broad substrate scope for both coupling partners. TEMPO proved to be essential for both dehydrogenation process and generation of the active Rh catalyst for C-H activation.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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: 1-(Furan-2-yl)propan-1-one, is researched, Molecular C7H8O2, CAS is 3194-15-8, about Yeast vitality and beer quality.Computed Properties of C7H8O2.

The relationship between yeast vitality and beer quality was studied through fermentation and storage tests on a pilot scale. The yeast vitality was determined precisely by measuring the intracellular pH value. Clear fluctuations in yeast vitality were seen in dependence of the storage temperature of the yeast. The critical value was a storage temperature of 4°. Corresponding to the yeast vitality there were clear differences in the fermentation speed and FAN consumption. The brightening of the wort with fermentation and the concentration of the vicinal diketone of the beer were influenced in such cases by the vitality of the yeast used for fermentation The beer froth was poorer and also the concentration of medium chain fatty acids and the protease activity of the beer increased when less vital yeast was used.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: (R)-5,5′-Bis(diphenylphosphino)-2,2,2′,2′-tetrafluoro-4,4′-bi-1,3-benzodioxole(SMILESS: FC1(F)OC2=CC=C(P(C3=CC=CC=C3)C4=CC=CC=C4)C(C5=C6OC(F)(F)OC6=CC=C5P(C7=CC=CC=C7)C8=CC=CC=C8)=C2O1,cas:503538-69-0) is researched.Synthetic Route of C8H8N2S. The article 《Kinetic Resolution of 2-Substituted 1, 2-Dihydroquinolines by Rhodium-Catalyzed Asymmetric Hydroarylation》 in relation to this compound, is published in Chinese Journal of Chemistry. Let’s take a look at the latest research on this compound (cas:503538-69-0).

A highly efficient kinetic resolution of racemic 2-substituted 1,2-dihydroquinolines I (R = H, Me, OMe, Cl; R1 = Me, Ph, Bn, 4-chlorophenyl; R2 = Me, Ph, 3,5-dimethylphenyl, etc.) via Rh-catalyzed asym. hydroarylation has been described for the first time. A variety of arylboronic acids ArB(OH)2 (Ar = Ph, 3-fluorophenyl, naphthalen-2-yl, etc.) coupled with 2-substituted 1,2-dihydroquinolines I under mild reaction condition. The transformations into the enantio-enriched 2,3-diaryl-tetrahydroquinolines II as well as the recovered chiral 2-aryl-dihydroquinolines III were obtained with high yields and excellent enantioselectivities (86%-99% ee, s factor up to 1057).

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

Electric Literature of C8H8N2S. 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: 2-Mercapto-5-methylbenzimidazole, is researched, Molecular C8H8N2S, CAS is 27231-36-3, about New Antimony(III) Bromide Complexes with Thioamides: Synthesis, Characterization, and Cytostatic Properties. Author is Ozturk, Ibrahim I.; Hadjikakou, Sotiris K.; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kubicki, Maciej; Tasiopoulos, Anastasios J.; Scleiman, Hanadi; Barsan, Mirela M.; Butler, Ian S.; Balzarini, Jan.

New antimony(III) bromide complexes with the heterocyclic thioamides, thiourea (TU), 2-mercapto-1-methylimidazole (MMI), 2-mercaptobenzimidazole (MBZIM), 2-mercapto-5-methylbenzimidazole (MMBZIM), 5-ethoxy-2-mercaptobenzimidazole (EtMBZIM), 2-mercapto-3,4,5,6-tetrahydropyrimidine (tHPMT), 2-mercaptopyridine (PYT), 2-mercaptothiazolidine (MTZD), 3-methyl-2-mercaptobenzothiazole (MMBZT), and 2-mercaptopyrimidine (PMTH) [SbBr3(TU)2] (1), [SbBr3(MMI)2] (2), {[SbBr2(MBZIM)4]+[Br]-·H2O} (3), {[SbBr2(μ2-Br)(MMBZIM)2]2} (4), {[SbBr2(μ2-Br)(EtMBZIM)2]2·MeOH} (5), {[SbBr3(μ2-S-tHPMT)(tHPMT)]n} (6), {[SbBr2(μ2-Br)(PYT)2]n} (7), {[SbBr2(μ2-Br)(MTZD)2]n} (8), [SbBr3(MMBZT)2] (9), and {[SbBr5]2-[(PMTH2+)2]} (10) were synthesized and characterized by elemental anal., conductivity measurements, FTIR spectroscopy, FT-Raman spectroscopy, TG-DTA anal., and x-ray powder diffraction. The crystal structures of 3, 4, 5, 6, 7, 8, and 10 were also determined by x-ray diffraction. In 3, four sulfur atoms from thione ligands and two bromide ions form an octahedral (Oh) cationic [SbS4Br2]+ species in which the two bromide anions lie at axial positions. A third bromide counteranion neutralizes the whole complex. 4 And 5 are dimers, whereas 6, 7 and 8 are polymers, built up by monomeric units of square pyramidal (SP) geometry around the metal center, which were formed by two sulfur atoms of thioamide ligands and three bromide ions. Finally, 10 is ionic salt containing 1-dimensional polymeric network of {[SbBr5]2-}n anions and [(PMTH2+)2] countercations in the lattice. The complexes showed mostly a moderate cytostatic activity against a variety of tumor cell lines.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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, Comptes Rendus des Seances de l’Academie des Sciences, Serie C: Sciences Chimiques called Dipole moments and electron distribution of some benzazole heterocycles, Author is Galy, Anne Marie; Llinares, Jeannine; Galy, Jean Pierre; Barbe, Jacques, which mentions a compound: 6797-13-3, SMILESS is CCC1=NC2=CC=CC=C2O1, Molecular C9H9NO, Formula: C9H9NO.

The dipole moments of 2-substituted benzoxazoles (I; X = O, R = H, Me, Et, MeS, NH2, NHEt, CN, Ph), benzothiazoles (I; X = S, R = Me, MeS, MeO, NH2, Me2N, CN) and II (Z = O, R1 = H, Me; Z = S, R1 = Me) were measured in C6H6 and compared with values calculated by a vectorial mol. increment method. The results indicate a slight delocalization of the C(2)-N(3) double bond. Benzoxazolone is in tautomeric equilibrium

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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, Physical Chemistry Chemical Physics called Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities, Author is Gamez, Francisco; Aviles-Moreno, Juan R.; Berden, Giel; Oomens, Jos; Martinez-Haya, Bruno, which mentions a compound: 33941-15-0, SMILESS is O1CCOCCOCCOCCOCCNCC1, Molecular C12H25NO5, Application In Synthesis of 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane.

The proton bond is a paradigmatic quantum mol. interaction and a major driving force of supramol. chem. The ring cavities of crown ethers provide an intriguing environment, promoting competitive proton sharing with multiple coordination anchors. This study shows that protons confined in crown ether cavities form dynamic bonds that migrate to varying pairs of coordinating atoms when allowed by the flexibility of the macrocycle backbone. Prototypic native crown ethers (12-crown-4, 15-crown-5 and 18-crown-6) and aza-crown ethers (cyclen, 1-aza-18-crown-6 and hexacyclen) are investigated. For each system, IR action spectroscopy experiments and ab initio Mol. Dynamics computations are employed to elucidate the structural effects associated with proton diffusion and its entanglement with the conformational and vibrational dynamics of the protonated host.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Furyl alkyl ketones》. Authors are Monoya, K..The article about the compound:1-(Furan-2-yl)propan-1-onecas:3194-15-8,SMILESS:O=C(C1=CC=CO1)CC).Related Products of 3194-15-8. Through the article, more information about this compound (cas:3194-15-8) is conveyed.

For the study of the relation between the chem. constitation of furyl alkyl ketones and their optical properties and also of the chem. action of alkyl nitrites and Na toward the ketones, the present study was carried out by M. The furyl alkyl ketones were prepared from furfural nitrite by the methods of Blaise (Compt. rend. 132, 38; 133, 299) and Kabina and Murayama, viz., Mg and the alkyl halide in dry Et2O was added to the nitrite in Ft2O; after the reaction was completed, the whole mixture was warmed, treated with H2SO4 and little H2C2O4 and then decomposed with steam. Thus, the following substances were prepared: C4H3O.COMe, C4H3OCOEt, C4H3OCOPr, iso-BuCOC4H3O, iso-AmCOC4H3O. Ethyl furoyldimethylacetate, light yellow liquid, b20 138-41°; furyl benzyl ketone, plates, m. 47-8°, solublein Et2O, difficultly sel. in alc.; oxime, m. 125-6°, soluble in alc., Et2O, petr. ether, C6H6; semicarbozone, m. 171-2°, difficultly soluble in alc. and insoluble in H2O. M. got pure ketones by transforming them into their oximes. During the preparation of furyl isobutyl and furyl isoamyl ketones, M. succeeded in isolating ketamines corresponding to each ketone, as a double salt with NH4Cl, (C4H3O.C(:NH)C4H9)2NH4Cl, m. 285-91°; (C4H30C(:NH)C5H11)2-NH4Cl, m. 268-70°, which by treatment with HCl easily yield ketones. So, the formation of ketone from nitrite may be represented by the following scheme: RCN + R’MgBr → RCR’:N.MgBr → RR’C:NH → RCOR’. The optical properties of the ketones studied by M. are shown in the table: , d4., nD., Mol. reference, Exaltation.;C4H3OCOMe ……………, 1.0977 (29.3°), 1.50177, 29.57, 1.14;C4H3O.COEt………………, 1.0587(29.5°), 1.49623, 34.25, 1.20;C4H3O.COPr………………, 1.0416(11.4°), 4.49970, 38.97, 1.31;C4H3O.COC4H9……………, 1.0160(14.6°), 1.49488, 43.64, 1.36;C4H3O.COC5H11……………, 0.9988(11°), 1.49260, 48.31, 1.41; The exaltation of the ketones increases with increasing mol. weight The action of alkyl nitrite and Na on the ketones was studied carefully by M. 7 g. furyl benzyl ketone in 50 cc. absolute Et2O and 3.5 g. EtNO2 and 0.8 g. Na at -13°, were neutralized with 1% NaOH, extracted with Et2O, and the H2O solution saturated with CO2 and then acidified with HCl, successively. 2 g. Et pyromucate, 1.4 g. pyromucic acid, 1.6 g. β-benzaldoxime and 1 g. isonitrosodesoxybenzofuroin, m. 127-30°, were isolated and identified. M. also obtained valeraldoxime from furyl amyl ketone. On applying the same reactions to the other ketones, he obtained the following results: , Ester., Free acid., Isonitroso compounds, Aldoxime.;PhCOBz;-10° ……………….., 37.6%, 28.1%, 28.3%, 16;5-10°………………, 11.4%, 38.6%, 40.1%, small;15°………………, 13.7%, 41.1%, 43.6%, small;PhCOEt………………, 10.5%, 50.5%, 24.7%, ..;PhCH:CHCH:CHCOMe……….., …., 30%, …., ..; By the action of AmNO2 and Na on menthone was obtained 2,6-dimethyl-3-ketoöctoic acid, isolated as the semicarbazone, m. 151-2°. The mechanism of the reaction between alkyl nitrite and Na and furyl ketone, may be represented in the following scheme:

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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: 503538-69-0, is researched, Molecular C38H24F4O4P2, about Synthesis of homoallylic alcohols via Lewis acid assisted enantioselective desymmetrization, the main research direction is butenediol carbonate arylboronate enantioselective allylic substitution rhodium catalyst; homoallylic alc asym synthesis.Formula: C38H24F4O4P2.

A highly enantioselective allylic substitution of (Z)-but-2-ene-1,4-diol derivatives was developed using a Rh(I) catalyst and arylboronates as nucleophiles. The reaction yields versatile homoallylic alcs. from readily available linear bis-carbonates.

I hope my short article helps more people learn about this compound((R)-5,5′-Bis(diphenylphosphino)-2,2,2′,2′-tetrafluoro-4,4′-bi-1,3-benzodioxole)Formula: C38H24F4O4P2. Apart from the compound(503538-69-0), you can read my other articles to know other related compounds.

Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Mercapto-5-methylbenzimidazole( cas:27231-36-3 ) is researched.Computed Properties of C8H8N2S.Aslanidis, Paraskevas; Cox, Philip J.; Divanidis, Savvas; Tsipis, Athanassios C. published the article 《Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2》 about this compound( cas:27231-36-3 ) in Inorganic Chemistry. Keywords: copper propanebisphosphine halo heterocyclic thione complex preparation; crystal structure copper propanebisphosphine halo heterocyclic thione complex; DFT MO calculation copper halo propanebisphosphine complex interaction pyrimidinethione. Let’s learn more about this compound (cas:27231-36-3).

Reaction of Cu(I) chloride or bromide with equimolar amounts of the diphos ligand 1,3-propanebis(diphenylphosphine) and a heterocyclic thione (L) in MeCN/MeOH solvent afforded mononuclear complexes [CuX(dppp)(L)] with the diphosphine ligand acting as a chelating ligand. In contrast, Cu(I) iodide under the same conditions gave dimeric [Cu(μ-I)(dppp)]2, which contains doubly bridging iodo ligands. The structures of three complexes, namely, [CuCl(pymtH)(dppp)] (pymtH = 2-pyrimidinethione), [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2, were established by single-crystal x-ray diffraction. D. functional calculations at the B3LYP level of theory provided a satisfactory description of the structural, bonding, electronic, and related properties of the [CuX(PH3)2] and [CuX(1,3-pdp)] (1,3-pdp = 1,3-propanediphosphine) complexes and their dimers along with their associations with the pyrimidine-2-thione (pymtH) ligand. The interaction of the pymtH ligand with the Cu(I) metal center in these complexes corresponds to loose associations, the computed interaction energies predicted to be ∼20 kcal/mol for all complexes in the series. The bonding mechanism of the thione ligand with the Cu(I) metal centers involves both a σ-dative and π-back-bonding components. The coordination of the pymtH ligand is further stabilized by X···H-N bond formation being more pronounced in the chloro than in the iodo derivatives The Cu-X bond also is a composite bond involving σ- and π-dative bonding components. Most important is the presence of π-type MOs delocalized over the entire four-membered Cu(μ-X)2Cu ring, which supports a ring current and could probably account for the nearly equivalent Cu-X bonds in the rhombus. Also, all [Cu(μ-X)(PH3)2]2 dimers exhibit a σ-type MO corresponding to weak Cu···Cu interactions supporting through-ring intermetallic interactions, which seems to be responsible for the stabilization of the otherwise unstable antiarom. Cu(μ-X)2Cu ring.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem