Day: April 8, 2022

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Preparation of o-dialkylbenzene》. Authors are Ogawa, Masaya; Tanaka, Giichi.The article about the compound:5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloridecas:148-51-6,SMILESS:OC1=C(C)C(CO)=CN=C1C.[H]Cl).Synthetic Route of C8H12ClNO2. Through the article, more information about this compound (cas:148-51-6) is conveyed.

1-Butyl-1-cyclohexene (45 g.) was oxidized 2 h. below 45° with 275 g. 80% HCO2H and with 50 g. 30% H2O2, the mixture neutralized and extracted with EtOAc, and the extract distilled to give 26 g. 1-butyl-l,2-cyclohexanediol (I), b2 115-18°. I (10 g.) in 50 cc. EtOH refluxed 30 min. with 0.5 cc. H2SO4, and the mixture distilled gave 4 g. 2-butylcyclohexanone (II), b7 76-8°. II was also prepared (51%) starting with 2-chlorocyclohexanone. II (0.5 mol) and 1 mol RMgX mixed at 0°, refluxed 5-7 h. at 30-5°, and distilled gave the following 1-alkyl-2-butylcyclohexanol (III) (alkyl, b.p./mm., d20, nD20, and % yield given): Bu, 115-17°/3.5, 0.8989, 1.4679, 43.2; octyl, 155-7°/4, 0.8850, 1.4683, 40; dodecyl, 184-5°/1, -, -, 37.4 (m. 46.5-7.5°). III heated 5 h. on oil bath with iodine and the product washed with 1% aqueous Na2S2O3 and distilled gave the following 1-alkyl-2-butyl-l-cyclohexenes (IV) (alkyl, b.p./mm., d20, nD20, and % yield given): Bu, 82-5°/3, 0.8410, 1.4635, 68.5; octyl, 148-51°/6, 0.8407, 1.4654, 85; dodecyl, 161-5°/1, 0.8407, 1.4654, 82.1. The IV were dehydrogenated over Pd-C at 220-80° to give the following 1-alkyl-2-butylbenzene (alkyl, b.p., d20, nD20, and % yield given): Bu, 256-7°, 0.8553, 1.4826, 57; octyl, 305-7°, 0.8570, 1.4827, 69; dodecyl, 358-9°, 0.8579, 1.4820, 46.

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Pyrimidine | C4H4N2 – PubChem,
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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 5-Methylfuran-2(3H)-one, is researched, Molecular C5H6O2, CAS is 591-12-8, about PON1 increases cellular DNA damage by lactone substrates, the main research direction is HepG2 cell PON1 DNA damage lactone; DNA damage; Lactones; PON1.Application of 591-12-8.

Paraoxonase 1 (PON1) is a high-d. lipoprotein (HDL)-associated enzyme that by hydrolyzing exogenous and endogenous substrates can provide protection against substrate induced toxicity. To investigate the extent to which PON1 provides protection against lactone induced DNA damage, DNA damage was measured in HepG2 cells using the neutral Comet assay following lactone treatment in the presence and absence of exogenous recombinant PON1 (rPON1). Low dose lactones (10 mM) caused little or no damage while high doses (100 mM) induced DNA damage in the following order of potency: α-angelica lactone > γ-butyrolactone > γ-hexalactone > γ-heptalactone > γ-octaclactone >γ-furanone > γ-valerolactone > γ-decalactone. Co-incubation of 100 mM lactone with rPON1, resulted in almost all cells showing extensive DNA damage, particularly with those lactones that decreased rPON1 activity by > 25%. DNA damage induced by a 1 h co-treatment with 10 mM α-angelica lactone and rPON1 was reduced when cells when incubated for a further 4 h in fresh medium suggesting break formation was due to induced DNA damage rather than apoptosis. These results suggest that in addition to its well-recognized detoxification effects, PON1 can increase genotoxicity potentially by hydrolyzing certain lactones to reactive intermediates that increase DNA damage via the formation of DNA adducts.

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Pyrimidine | C4H4N2 – PubChem,
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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: 148-51-6, is researched, SMILESS is OC1=C(C)C(CO)=CN=C1C.[H]Cl, Molecular C8H12ClNO2Journal, Article, Research Support, U.S. Gov’t, P.H.S., Journal of Biological Chemistry called Resonance Raman spectroscopy of pyridoxal Schiff bases, Author is Benecky, Michael J.; Copeland, Robert A.; Hays, Thomas R.; Lobenstine, Eric W.; Rava, Richard P.; Pascal, Robert A. Jr.; Spiro, Thomas G., the main research direction is amino acid adduct pyridoxal phosphate Raman; amine adduct pyridoxal phosphate Raman; pyridoxal Schiff base Raman spectra.Application In Synthesis of 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride.

Resonance Raman (RR) spectra are reported for amino acid and amine adducts of pyridoxal 5′-phosphate (PLP) and 5′-deoxypyridoxal (5′-dPL) in aqueous solution For the valine adducts, a detailed study was carried out on solutions at pH and pD 5, 9, and 13, values at which the pyridine and imine protons are successively ionized, and on the adducts formed from [15N]valine, α-deuterovaline, and N-methyl-PLP. Good quality spectra were obtained, despite the strong fluorescence of pyridoxal Schiff bases, by adding KI as a quencher, and by exciting the mols. on the blue side of their absorption bands: 406.7 nm (cw K+ laser) for the pH 5 and 9 species (λmax = 409 and 414 nm), and 354.7 nm (pulsed YAG laser, 3rd harmonic) for the pH 13 species (λmax = 360 nm). A prominent band at 1646 cm-1 was assigned to the imine C:N stretch via its 13 cm-1 15N shift. A 12 cm-1 downshift of the band in D2O confirmed that the Schiff base linkage is protonated at pH 9. Deprotonation at pH 13 shifted νC:N from 1646 to 1629 cm-1, values typical of conjugated Schiff bases. The strongest band in the spectrum, at 1338 cm-1, shifted to 1347 cm-1 upon pyridine protonation at pH 5, and was assigned to a ring mode with a large component of phenolate C-O stretch. A shoulder on its low-frequency side was assigned to the C4-C4′ stretch. Large enhancements of these modes could be understood qual. in terms of the dominant resonance structures contributing to the ground and resonant excited states. A number of weaker bands were observed, and assigned to pyridine ring modes. These modes gained significantly in intensity, and the exocyclic modes diminished, when the spectra were excited at 266 nm (YAG laser, 4th harmonic) in resonance with ring-localized electronic transitions.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Robichaux, Laura; Kendell, Shane published an article about the compound: 5-Methylfuran-2(3H)-one( cas:591-12-8,SMILESS:O=C1OC(C)=CC1 ).Reference of 5-Methylfuran-2(3H)-one. 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:591-12-8) through the article.

A one-step direct alkylation method for synthesizing Bu levulinate from Bu alc. and furfuryl alc. has been explored. This process is carried out under reflux, at ∼ 120 °C for 2 h and utilizes a catalyst. Catalysts are based on phosphotungstic acid; the catalysts are modified via cation exchange, producing several cesium, copper and silver based phosphotungstates. Of these, the greatest activity and selectivity towards Bu levulinate was achieved over the Cu0.5H2[PW12O40] catalyst, with 100% conversion and a Bu levulinate selectivity of 69%. Various side reactions are also observed, with products that may also be suitable for biofuel applications. A detailed product anal. has been performed, and likely reaction schemes for these products have been determined Overall, these results demonstrate an efficient method for Bu levulinate production from biomass-derived sources.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

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 Anticoccidal agents. IV. Modification at the 5-position of 4-deoxypyridoxol and α4-norpyridoxol, published in 1975, which mentions a compound: 148-51-6, Name is 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride, Molecular C8H12ClNO2, Electric Literature of C8H12ClNO2.

In an attempt to relate structure to anticoccidial activity, a number of 5-modified analogs of 4-deoxypyridoxol (I) and α4-norpyridoxol (II) have been synthesized and their biol. activities examined The compounds prepared include the 5-(3-hydroxypropyl), 5-(2-hydroxyethyl), 5-(1-hydroxyethyl), formyl and acetyl analogs of I, and 5-(3-hydroxypropyl), formyl, ethoxycarbonyl, carbamoyl and hydroxyl analogs of II. Among these compounds, 4-deoxyisopyridoxal (III) and α4-norisopyridoxal (IV) exhibited anticoccidil activity.

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Reference:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 5-Methylfuran-2(3H)-one( cas:591-12-8 ) is researched.COA of Formula: C5H6O2.Yanase, Daichi; Hara, Takayoshi; Sato, Fumiya; Yamada, Yasuhiro; Sato, Satoshi published the article 《Vapor-phase hydrogenation of levulinic acid to γ-valerolactone over Cu-Ni alloy catalysts》 about this compound( cas:591-12-8 ) in Applied Catalysis, A: General. Keywords: hydrogenation levulinate gamma valerolactone copper nickel alloy catalyst. Let’s learn more about this compound (cas:591-12-8).

Vapor-phase hydrogenation of levulinic acid (LA) to γ-valerolactone (GVL) was investigated over supported-type Cu-Ni/Al2O3 catalysts in H2 flow at 250°C. Ni-rich Cu-Ni/Al2O3 catalysts, typically 6 weight% Cu and 14 weight% Ni, achieved high LA conversion with high stability and high GVL selectivity. XRD analyses of the catalysts clarified that Cu-Ni alloy nanoparticles were produced on the alumina support by forming a solid solution of CuO-NiO. The Cu-Ni/Al2O3 catalyst showed the highest GVL productivity of 11.0 kg kg-1cat h-1 with a selectivity of 98.6%, although the catalyst was gradually deactivated with time on stream under high space velocity conditions. In the characterization of the used catalysts, the catalyst deactivation would be caused by the sintering of active Cu-Ni alloy nanoparticles, which could be induced by the cycle of the oxidation with H2O and the reduction with H2.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Derivatives of pyridine and quinoline. LII. Synthesis of 2,4-dimethyl-3-hydroxy-5-(hydroxymethyl)pyridine (4-desoxyadermine)》. Authors are van Wagtendonk, H. M.; Wibaut, J. P..The article about the compound:5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloridecas:148-51-6,SMILESS:OC1=C(C)C(CO)=CN=C1C.[H]Cl).COA of Formula: C8H12ClNO2. Through the article, more information about this compound (cas:148-51-6) is conveyed.

cf. C. A. 35, 5112.3. NCCH2CONH2 and CH2Ac2 with piperidine in EtOH at 80° give 87% of 4,6-dimethyl-3-cyano-2-pyridone (I), m. 293° (corrected); with HNO3 (d. 1.52) in Ac2O at 5°, I gives a crude yield of 40-6% of the 5-NO2 derivative which with PCl5 in PhCl gives 24-8% of 2,4-dimethyl-3-nitro-5-cyano-6-chloropyridine (II), yellow, m. 114-15°. Catalytic reduction of II with Pd-C in 96% EtOH gives 81.4% of 2,4-dimethyl-3-amino-5-cyano-6-chloropyridine, m. 149-9.2° (corrected); further reduction with Pd-C catalyst in AcOH-AcONa at room temperature gives 2,4-dimethyl-3-amino-5-(aminomethyl)pyridine, characterized as the dipicrate, m. 244° (decomposition), and the di-HCl salt (III), with 1 mol. H2O, does not m. 300°. Reaction of III in 2 N H2SO4 with NaNO2 at 80° gives 2,4-dimethyl-3-hydroxy-5-(hydroxymethyl)pyridine (4-desoxyadermine), isolated as the HCl salt, m. 257°.

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Reference:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Name: 5-Methylfuran-2(3H)-one. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 5-Methylfuran-2(3H)-one, is researched, Molecular C5H6O2, CAS is 591-12-8, about Conversion of Biomass-Derived Methyl Levulinate to Methyl Vinyl Ketone. Author is El Ouahabi, Fatima; Smit, Wietse; Angelici, Carlo; Polyakov, Mykola; Rodemerck, Uwe; Fischer, Christine; Kalevaru, V. Narayana; Wohlrab, Sebastian; Tin, Sergey; van Klink, Gerard P. M.; van der Waal, Jan C.; Orange, Francois; de Vries, Johannes G..

A high-throughput screening exercise testing 60 different catalysts resulted in 5 wt % Pt on sulfided carbon as the best catalyst in the conversion of bio-based Me levulinate (ML) to Me vinyl ketone (MVK) in a gas-phase continuous process. Up to 18% yield of MVK was obtained, but fast catalyst deactivation was observed For a better understanding of the reaction mechanism, the potential reaction intermediates [α-angelica lactone (α-AL), γ-valerolactone, Me Et ketone (MEK), and levulinic acid (LA)] were also fed as starting materials under the same reaction conditions as those used for ML. Of the different pathways possible, the route via AL seems to be the most likely route. Since the side product methanol led to the hydrogenation of MVK to MEK, LA is a better substrate in this reaction toward MVK at a medium reaction temperature Herein, we report the highest yield of MVK (>50%) from LA at 350°C. However, this knowledge of the reaction pathway via AL also opened up the possibility of a high-temperature conversion process of ML to MVK. It was found that ML could be converted to MVK in 71% selectivity at 600°C using 40% CaO on γ-Al2O3 as the catalyst. Here, the catalyst merely serves to accelerate the ring closure of ML to AL, which undergoes an electrocyclic reaction under extrusion of CO to form MVK.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

Formula: C5H6O2. 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: 5-Methylfuran-2(3H)-one, is researched, Molecular C5H6O2, CAS is 591-12-8, about Online analysis of aerosol components of heated tobacco products by GC-MS.

In order to study the chem. composition of aerosols from heated tobacco products (HTPs) and to investigate the puff-by-puff release characteristics of aerosols from HTP samples, an online sampling device for HTP aerosols was developed by adopting a valve injection technique. Using this technique, HTP aerosols were directly introduced into gas chromatog.-mass spectrometry (GC-MS) by carrier gas (helium) through an inline heating transmission line without sample loss. The results showed that the online HTP aerosol anal. system had a stable performance and good reproducibility. The contents of acetone and 2-butanone determined in the aerosols of sample A by this method was in good accordance with the results reported by literature. With the proceeding of puffing, the releases of acetone and 2-butanone from the aerosols of sample B increased first and then decreased. This method is simple, efficient and suitable for the online anal. of the whole aerosols of HTPs and the puff-by-puff release characteristics of HTP aerosols.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia

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 Photochemistry of 2-butenedial and 4-oxo-2-pentenal under atmospheric boundary layer conditions, published in 2019, which mentions a compound: 591-12-8, Name is 5-Methylfuran-2(3H)-one, Molecular C5H6O2, Name: 5-Methylfuran-2(3H)-one.

Unsaturated 1,4-dicarbonyl compounds, such as 2-butenedial and 4-oxo-2-pentenal are produced in the atm. boundary layer from the oxidation of aromatic compounds and furans. These species are expected to undergo rapid photochem. processing, affecting atm. composition In this study, the photochem. of (E)-2-butenedial and both E and Z isomers of 4-oxo-2-pentenal was investigated under natural sunlight conditions at the large outdoor atm. simulation chamber EUPHORE. Photochem. loss rates, relative to j(NO2), are determined to be j((E)-2-butenedial)/j(NO2) = 0.14 (±0.02), j((E)-4-oxo-2-pentenal)/j(NO2) = 0.18 (±0.01), and j((Z)-4-oxo-2-pentenal)/j(NO2) = 0.20 (±0.03). The major products detected for both species are a furanone (30-42%) and, for (E)-2-butenedial, maleic anhydride (2,5-furandione) (12-14%). The mechanism appears to proceed predominantly via photoisomerization to a ketene-enol species following γ-H abstraction. The lifetimes of the ketene-enol species in the dark from 2-butenedial and 4-oxo-2-pentenal are determined to be 465 s and 235 s, resp. The ketene-enol can undergo ring closure to yield the corresponding furanone, or further unimol. rearrangement which can subsequently form maleic anhydride. A minor channel (10-15%) also appears to form CO directly. This is presumed to be via a mol. elimination route of an initial biradical intermediate formed in photolysis, with an unsaturated carbonyl (detected here but not quantified) as co-product. α-Dicarbonyl and radical yields are very low, which has implications for ozone production from the photo-oxidation of unsaturated 1,4-dicarbonyls in the boundary layer. Photochem. removal is determined to be the major loss process for these species in the boundary layer with lifetimes of the order of 10-15 min, compared to >3 h for reaction with OH.

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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia