Tag: M.W=100-200

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: 7661-33-8, is researched, SMILESS is O=C1N(C2=CC=C(Cl)C=C2)CCC1, Molecular C10H10ClNOJournal, Suomen Kemistilehti B called Dipole moments of substituted 1-phenyl-2-pyrrolidones, Author is Virtanen, P. Olavi I.; Ruostesuo, Pirkko; Ruostesuo, Pirkko, the main research direction is dipole moment phenylpyrrolidones; phenylpyrrolidones dipole moment; pyrrolidones phenyl dipole moment; methylphenylpyrrolidones dipole moment; chlorophenylpyrrolidones dipole moment; methoxyphenylpyrrolidones dipole moment.Name: 1-(4-Chlorophenyl)pyrrolidin-2-one.

The dipole moments of 1-phenyl-2-pyrrolidone and its 2′-methyl, 3′-methyl, 4′-methyl, 2′-chloro, 3′-chloro, 4′-chloro, 2′-methoxy, 3′-methoxy, and 4′-methoxy derivatives were measured in dioxane at 30° and the dipole moments of the 1st 4 compounds also in cyclohexane at 30°. The dipole moments were larger in dioxane than in cyclohexane. The dipole moments of all the compounds except 1-(3-methoxyphenyl)-2-pyrrolidone and 1-(4-methoxyphenyl)-2-pyrrolidone agree with the values calculated by applying Eyring’s treatment and assuming free rotation of the pyrrolidonyl group about the bond joining it to the aromatic ring.

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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 HMO [Hueckel molecular orbital] calculation and the reactivity of quinolinecarbonitriles and isoquinolinecarbonitriles with nucleophilic reagents, published in 1971, which mentions a compound: 1195-58-0, Name is Pyridine-3,5-dicarbonitrile, Molecular C7H3N3, Name: Pyridine-3,5-dicarbonitrile.

Simple Hueckel MO calculations were carried out to explain the fact that the Grignard reagents attack the CN group of 2- and 4-quinolinecarbonitriles and 1- and 3-isoquinolinecarbonitriles, whereas the ring is attacked in the case of 3-quinolinecarbonitrile and 4-isoquinolinecarbonitrile. These facts could be explained by the reactivity indexes obtained with the following parameters: α + 0.5β for the Coulomg integral of N in the ring, α + 1.1β for the Coulomb integral of N of the cyano group, and 1.4β for resonance integral of the cyano group. The νCN absorption could be correlated with the π-bond order of the cyano group and the chem. shifts of H with the π-electron density (qr) by the equation: δ = 19.64 – 12.20qr. 1-Propionylisoquinoline, b5 125°, was prepared

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Reference of 1-(4-Chlorophenyl)pyrrolidin-2-one. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(4-Chlorophenyl)pyrrolidin-2-one, is researched, Molecular C10H10ClNO, CAS is 7661-33-8, about Selective synthesis of pyrrolidin-2-ones and 3-iodopyrroles via the ring contraction and deformylative functionalization of piperidine derivatives. Author is Wang, Fang; Zhang, Xinying; He, Yan; Fan, Xuesen.

In this paper, a selective synthesis of pyrrolidin-2-ones and 3-iodopyrroles via the cascade reactions of N-substituted piperidines is presented [e.g., N-phenylpiperidine → N-phenyl-2-pyrrolidinone (58%) in presence of Cu(OAc)2/KI/Oxone/O2 in MeCN and N-phenylpiperidine → 3-iodo-N-phenylpyrrole (65%) in presence of Cu(OAc)2/I2/DMAP/O2 in MeCN]. Mechanistically, the formation of pyrrolidin-2-ones involves a domino process including the in situ formation of pyrrolidine-2-carbaldehyde followed by carboxylic acid formation, decarboxylation and ipso-oxidation On the other hand, 3-iodopyrroles are believed to be formed via the initial generation of pyrrolidine-2-carbaldehyde followed by carboxylic acid formation, decarboxylation, dehydrogenation, iodination and aromatization. Interestingly, either pyrrolidin-2-ones or 3-iodopyrroles could be obtained selectively from the same substrates, and the selectivity was easily tuned by using a specific oxidant and additive.

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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 Regioselective metalation of the 4-position of pyridine. New and convenient alkylation and acylation of 3-amino-5-methoxypyridine, published in 1981-08-14, which mentions a compound: 77903-28-7, Name is 5-Methoxy-4-methylpyridin-3-amine, Molecular C7H10N2O, COA of Formula: C7H10N2O.

The reaction of 3-methoxy-5-pivaloylaminopyridine with BuLi at low temperature in THF gives the 4-lithiopyridines, which react with various electrophiles to give the corresponding 4-substituted 3-methoxy-5-pivaloylaminopyridines. The conversion of the 5-pivaloylamino group to other substituents via the pyridyl radical was also examined

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Formula: C10H10ClNO. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(4-Chlorophenyl)pyrrolidin-2-one, is researched, Molecular C10H10ClNO, CAS is 7661-33-8, about Mild and Efficient Cobalt-Catalyzed Cross-Coupling of Aliphatic Amides and Aryl Iodides in Water. Author is Tan, Bryan Yong-Hao; Teo, Yong-Chua.

A convenient protocol for the C-N cross-coupling of aliphatic amides and iodobenzene is demonstrated using a simple and inexpensive Co(C2O4)·2H2O/N,N’-dimethylethylenediamine (DMEDA) catalytic system in water. Good yields of N-arylated products I [R1 = Pr, i-Pr, Bu, etc; R2 = Ph, 2-F-C6H4, 4-Me-C6H4, etc.] were isolated (up to 85%) and the protocol has been successfully applied to the synthesis of the anticancer drug, flutamide.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called The reduction of pyridine derivatives with lithium aluminum hydride, published in 1953, which mentions a compound: 1195-58-0, mainly applied to , Quality Control of Pyridine-3,5-dicarbonitrile.

When pyridine derivatives (I) with CO2Et or CN groups at the 3- and 5-positions are treated with LiAlH4 (II) the ring system is attacked first; when the 2-, 4-, and 6-positions are substituted, the functional group are reduced. The reductions are carried out by adding a large excess of II in ether to the I in absolute ether with stirring and ice-cooling, treating the mixture with saturated NH4Cl solution, and evaporating the washed ether solution Reduction of 5 g. di-Et 2,6-lutidine-3,5-dicarboxylate in 50 cc. ether with 780 mg. II in 40 cc. ether gives 40% Et 3-hydroxymethyl-2,6-lutidine-5-carboxylate, m. 100-1°; when the mixture is refluxed 2 hrs. 65% 3,5-bis(hydroxymethyl)-2,6-lutidine, m. 141-2°, is obtained. Reduction of di-Me dinicotinate gives 50% di-Me 1,4-dihydrodinicotinate, m. 150-60°, λmaximum 220, 375 mμ (MeOH). Reduction of di-Me 2-methyl-dinicotinate also gives a dihydro derivative, b0.02 115-20°, yellow needles, m. 126°, λmaximum 220, 375 mμ (MeOH). Reduction of 10 g. 2-chloropyridine (III) with 1 g. II at 0° gives unchanged III. Reduction of 1 g. Et picolinate gives 2-pyridine methanol (picrate m. 159°). Reduction of Et 2-pyridyl-acetate gives 2-pyridineëthanol, b15 120° (picrate, m. 120°). Refluxing 50 g. dinicotinic acid with 150 cc. SOCl2 15 hrs. and treating the acid chloride with NH4OH give 26 g. diamide, m. 302°, which, warmed in 130 cc. C5H5N with 19 cc. POCl3 3 hrs at 60°, yields 15 g. dinitrile (IV), m. 113° after sublimation at 70°/1 mm. Reduction of 1 g. IV in 20 cc. ether with 300 mg. II in 10 cc. ether gives 1,4-dihydrodinicotinonitrile, yellow crystals, m. 197°, λmaximum 360 mμ (MeOH). Similar reduction of 0.43 g. 2,6-lutidine-3,5-dicarbonitrile gives the 1,4-dihydro derivative, yellow crystals, m. 225°, λmaximum 362.5 mμ (MeOH). Catalytic hydrogenation of 0.5 g. IV in 20 cc. MeOH 3 hrs. with 50 mg. PtO2, 0.5 g., gives a dihydro derivative with λmax. 360 mμ which reduces neutral AgNO3. Adding (0.5 hr.) 6.5 g. II in 300 cc. ether to 46 g. Me nicotinate in 300 cc. ether at 0°, decomposing the mixture with NH4Cl, and distilling the residue of the ether extract give 31.3 g. 3-pyridine methanol, b0.1 110° (picrate, m. 158-60°). The difference in the behavior of the pyridine esters and nitriles toward II is explained as resulting from the different polarization of the pyridine rings in these compounds

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Application of 23002-78-0. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1-(2-Methylthiazol-4-yl)ethanone, is researched, Molecular C6H7NOS, CAS is 23002-78-0, about Heterocycles from amino ketones. XIV. Thiazolyl- and pyrrolylquinolines. Author is Kempter, Gerhard; Schaefer, Harry; Sarodnick, Gerhard.

2-(R-Substituted)-4-(R1-substituted)-quinolines (I) [where R = 2-methylthiazol-4-yl (II), 2-phenylthiazol-4-yl, 2,4-dimethylthiazol-5-yl, 2-phenyl-4-methylthiazol-5-yl, 2-amino-4-methylthiazol-5-yl, or 2-pyrryl (III); and R1 = Me or Ph] were prepared by the method of K. et al. (1964). I showed pronounced fluorescence and were tested as fluorescence indicators. Reaction of MeCSNH2 with BrCH2COC(NOH)Me gave 2-methyl-4-acetylthiazole-3-oxime, which was saponified to 2-methyl-4-acetylthiazole.

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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: Pyridine-3,5-dicarbonitrile( cas:1195-58-0 ) is researched.SDS of cas: 1195-58-0.Liao, Peilin; Getman, Rachel B.; Snurr, Randall Q. published the article 《Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study》 about this compound( cas:1195-58-0 ) in ACS Applied Materials & Interfaces. Keywords: metal organic framework open iron site ethane oxidation; DFT; catalyst screening; ethane; ethanol; metal−organic frameworks; nitrous oxide. Let’s learn more about this compound (cas:1195-58-0).

Activation of the C-H bonds in ethane to form ethanol is a highly desirable, yet challenging, reaction. Metal-organic frameworks (MOFs) with open Fe sites are promising candidates for catalyzing this reaction. One advantage of MOFs is their modular construction from inorganic nodes and organic linkers, allowing for flexible design and detailed control of properties. In this work, we studied a series of single-metal atom Fe model systems with ligands that are commonly used as MOF linkers and tried to understand how one can design an optimal Fe catalyst. We found linear relationships between the binding enthalpy of oxygen to the Fe sites and common descriptors for catalytic reactions, such as the Fe 3d energy levels in different reaction intermediates. We further analyzed the three highest-barrier steps in the ethane oxidation cycle (including desorption of the product) with the Fe 3d energy levels. Volcano relationships are revealed with peaks toward higher Fe 3d energy and stronger electron-donating group functionalization of linkers. Furthermore, we found that the Fe 3d energy levels pos. correlate with the electron-donating strength of functional groups on the linkers. Finally, we validated our hypotheses on larger models of MOF-74 iron sites. Compared with MOF-74, functionalizing the MOF-74 linkers with NH2 groups lowers the enthalpic barrier for the most endothermic step in the reaction cycle. Our findings provide insight for catalyst optimization and point out directions for future exptl. efforts.

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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 Potent and Selective Nonpeptidic Inhibitors of Procollagen C-Proteinase, published in 2007-07-26, which mentions a compound: 438630-64-9, Name is 1H-Pyrazole-4-sulfonyl chloride, Molecular C3H3ClN2O2S, Computed Properties of C3H3ClN2O2S.

6-Cyclohexyl-N-hydroxy-3-(1,2,4-oxadiazol-5-yl)hexanamides were previously disclosed as inhibitors of procollagen C-proteinase (PCP) culminating in the identification of amide 1. The objective was to discover a second inhibitor that would have improved affinity for PCP and to optimize properties for transepidermal delivery (TED) to intact skin. Further investigation of this template identified a number of potent PCP inhibitors (IC50 values of 2-6 nM) with improved TED flux. Sulfonamide (I) had excellent PCP enzyme activity when measured with a peptide substrate (Ki 8.7 nM) or with the endogenous substrate procollagen (IC50 3.4 nM) and demonstrates excellent selectivity over MMPs involved in wound healing (>10 000-fold). In the fibroplasia model, I inhibited deposition of insoluble collagen by 76±2% at 10 μM and was very effective at penetrating human skin in vitro with a TED flux of 1.5 μg/cm2/h, which compares favorably with values for agents that are known to penetrate skin well in vivo. Based on this profile, I (UK-421,045) was selected as a candidate for further preclin. evaluation as a topically applied, dermal antiscarring agent.

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SDS of cas: 7661-33-8. 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: 1-(4-Chlorophenyl)pyrrolidin-2-one, is researched, Molecular C10H10ClNO, CAS is 7661-33-8, about Cyclization of N-arylcyclopropanecarboxamides into N-arylpyrrolidinones-2 under electron ionization and in the condensed phase. Author is Lebedev, A. T.; Mazur, D. M.; Kudelin, A. I.; Fedotov, A. N.; Gloriozov, I. P.; Ustynyuk, Yu. A.; Artaev, V. B..

Mass spectrometry is known as an excellent method to predict the behavior of organic compounds in solution The behavior of organic compounds in the gas-phase inside an ion source of a mass spectrometer allows their intrinsic properties to be defined, avoiding the influence of intermol. interactions, counter ions and solvent effects. Arylpyrrolidinones-2 were obtained by condensed phase synthesis from the corresponding N-arylcyclopropanecarboxamides. Electron ionization (EI) with accurate mass measurements by high-resolution time-of-flight mass-spectrometry and quantum chem. calculations were used to understand the behavior of the mol. radical cations of N-arylcyclopropanecarboxamides and N-arylpyrrolidinones-2 in the ion source of a mass spectrometer. The geometries of the mols., transition states, and intermediates were fully optimized using DFT-PBE calculations Fragmentation schemes, ion structures, and possible mechanisms of primary isomerization were proposed for isomeric N-arylcyclopropanecarboxamides and N-arylpyrrolidinones-2. Based on the fragmentation pattern of the N-arylcyclopropanecarboxamides, isomerization of the original M+· ions into the M+· ions of the N-arylpyrrolidinones-2 was shown to be only a minor process. On the contrary, this cyclization proceeds easily in the condensed phase in the presence of the Bronsted acids. Based on the exptl. data and quantum chem. calculations the principal mechanism of decomposition of the mol. ions of N-arylcyclopropanecarboxamides involves their direct fragmentation without any rearrangements. An alternative mechanism is responsible for the isomerization of a small portion of the higher energy mol. ions into the corresponding N-arylpyrrolidinones-2 ions.

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