Month: April 2022

Safety of H-Trp-OMe.HCl. 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: H-Trp-OMe.HCl, is researched, Molecular C12H15ClN2O2, CAS is 7524-52-9, about Synthesis, molecular docking and biological evaluation of some new benzotriazines. Author is El Rayes, Samir M.; Ali, Ibrahim A. I.; Fathalla, Walid; Mahmoud, Mostafa A. A..

Me 2-(4-oxobenzotriazin-3(4H)-yl)alkanoates I [X = CH2, CH2CH2, CH(i-Pr); X1 = MeO] proved to be important intermediates for the preparation of some biol. interesting compounds containing the benzotriazinone ring system. The above compounds were prepared by direct diazotization of Me anthranilate followed by addition of amino acid esters hydrochloride in a one-pot strategy. An equivocal synthesis of compound I (X = CH2; X1 = MeO) was achieved by alkylation of benzotriazin-4(3H)-one with Me chloroacetate. A series of N-alkyl-2-(4-oxobenzotriazin-3(4H)-yl) alkanamides I (X = CH2, CH2CH2; X1 = NR1R2; R1 = i-Pr, n-Bu, t-Bu, cyclohexyl, etc., R2 = H; R1R2N = 1-piperidinyl, 4-morpholinyl) and Me 2-(2-(4-oxobenzotriazin-3(4H)-yl)alkanamido)alkanoates (dipeptides) I [X = CH2, CH2CH2; X1 = NHR3; R3 = MeO2CCH2, MeO2CCH(i-Bu), MeO2C(CH2)3, MeO2CCH(indol-3-ylmethyl)] were prepared via azide coupling from compounds I (X = CH2, CH2CH2; X1 = MeO). Esters I (X = CH2, CH2CH2; X1 = MeO) were converted into the corresponding hydrazides followed by condensation with aldehydes, such as 4-methoxybenzaldehyde, 4-dimethylaminobenzaldehyde and arabinose, to afford the corresponding hydrazone derivatives. All the synthesized compounds were subjected to the mol. docking using MOE 2008-10 software as agonists for E. coli Fab-H receptor and Vitamin D receptor for antibacterial and anticancer evaluation, resp. The most pronounced strong binding affinity towards the target E. coli Fab-H receptor was shown by the parent benzotriazin-4(3H)-one and compounds I [X = CH2, X1 = i-PrNH; X = CH2CH2, X1 = MeO2CCH2, MeO2C(CH2)3; X = CH2, X1 = 4-MeOC6H4CH:NN, 4-Me2NC6H4CH:NN; X = CH2CH2, X1 = 4-Me2NC6H4CH:NN]. On the other hand, the most pronounced strong binding affinity towards the target Vitamin D receptor were benzotriazin-4(3H)-one and compounds I [X = CH2, X1 = MeO2C(CH2)3; X = CH2CH2, X1 = MeO2CCH(indol-3-ylmethyl); X = CH2, X1 = 4-MeOC6H4CH:NN]. The in-vitro antibacterial activity of highest binding affinity docked compounds were tested against E. coli, Staphylococcus aureus and Salmonella spp. All the tested compounds gave effective pos. results against E. coli with inhibitory zone of about 1.1 cm, while were inactive against Staphylococcus aureus and Salmonella spp. The in-vitro cytotoxic activity of the highest binding affinity docked compounds were tested against human liver carcinoma cell line (HepG2) cancer cell lines. Many compounds showed potent cytotoxic activity with low IC50 values, especially benzotriazin-4(3H)-one (6.525μM) and I (X = CH2; X1 = 4-MeOC6H4CH:NN) (10.97μM) compared to standard drug doxorubicin (5.8μM).

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine( cas:1265884-98-7 ) is researched.Related Products of 1265884-98-7.Han, Min; Yang, Min; Wu, Rui; Li, Yang; Jia, Tao; Gao, Yuanji; Ni, Hai-Liang; Hu, Ping; Wang, Bi-Qin; Cao, Peng published the article 《Highly Enantioselective Iridium-Catalyzed Coupling Reaction of Vinyl Azides and Racemic Allylic Carbonates》 about this compound( cas:1265884-98-7 ) in Journal of the American Chemical Society. Keywords: enantioselective iridium catalyst coupling reaction vinyl azide allylic carbonate; amide nitrile stereoselective preparation. Let’s learn more about this compound (cas:1265884-98-7).

The iridium-catalyzed enantioselective coupling reaction of vinyl azides and allylic electrophiles is presented and provides access to β-chiral carbonyl derivatives Vinyl azides are used as acetamide enolate or acetonitrile carbanion surrogates, leading to γ,δ-unsaturated β-substituted amides as well as nitriles with excellent enantiomeric excess. These products are readily transformed into chiral N-containing building blocks and pharmaceuticals. A mechanism is proposed to rationalize the chemoselectivity of this coupling reaction.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Reference of 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide. 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: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide, is researched, Molecular C11H13OP, CAS is 707-61-9, about Convenient method for the reduction of the double-bond of cyclic vinylphosphine oxides using borane. Author is Keglevich, Gy.; Fekete, M.; Chuluunbaatar, T.; Dobo, A.; Bocskei, Zs.; Toke, L..

The electron poor double-bond of cyclic vinylphosphine oxides is easily reduced by borane in a selective manner to give the corresponding saturated derivatives E.g., 3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-phosphole 1-oxide was formed in 71% yield upon reduction of the double bond of 1-Ph dihydrophosphole with 2.2 equiv of Me2S-BH3. Under forcing conditions, change of the functionality may also take place.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

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 I+/TBHP Catalysis For Tandem Oxidative Cyclization To Indolo[2,3-b]quinolines, published in 2021-01-31, which mentions a compound: 7524-52-9, mainly applied to indoloquinoline preparation chemoselective; indole aniline sulfonamide tandem oxidative cyclization tetrabutylammonium iodide catalyst, Application In Synthesis of H-Trp-OMe.HCl.

A chemoselective tandem oxidative cyclization/aromatization of indole derivatives tethered to aniline sulfonamides using catalytic amount of tetrabutylammonium in the presence of tert-Bu hydroperoxide (TBHP) as an oxidant under nearly neutral conditions at room temperature is reported. The corresponding indolo[2,3-b]quinolines were obtained as sulfonate salts, which could be easily isolated in anal. pure form via only a simple filtration of the crude reaction mixture The natural product quinindoline could be easily obtained after basic work-up of the sulfonate salt. Control experiments revealed that both ionic and radical active species could be generated in situ under mild conditions for the corresponding oxidative transformations to proceed in a chemoselective manner.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: H-Trp-OMe.HCl, is researched, Molecular C12H15ClN2O2, CAS is 7524-52-9, about Stereoselective Synthesis of Cyclohepta[b]indoles by Visible-Light-Induced [2+2]-Cycloaddition/retro-Mannich-type Reactions, the main research direction is pyrrolocycloheptaindole stereoselective preparation; iridium photocatalyst tandem cycloaddition retro Mannich reaction indolylalkyl enaminone; stereoselective photochem cycloaddition retro Mannich reaction indolylalkyl enaminone; [2+2]/retro-Mannich-type cycloaddition; amine radical cation; cyclohepta[b]indole; photoredox catalysis.HPLC of Formula: 7524-52-9.

A novel method for the concise synthesis of cyclohepta[b]indoles in high yields was developed. The method involves a visible-light-induced, photocatalyzed [2+2]-cycloaddition/ retro-Mannich-type reaction of enaminones such as I to yield cycloheptaindoles such as II. Exptl. and computational studies suggested that the reaction is a photoredox process initiated by single-electron oxidation of enaminones, which undergo subsequent cyclobutane formation and rapid fragmentation of the intermediate radical cations to form cyclohepta[b]indoles.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide(SMILESS: CC1=CP(CC1)(C2=CC=CC=C2)=O,cas:707-61-9) is researched.Synthetic Route of C11H13OP. The article 《Part I: The Development of the Catalytic Wittig Reaction》 in relation to this compound, is published in Chemistry – A European Journal. Let’s take a look at the latest research on this compound (cas:707-61-9).

The authors have developed the first catalytic (in phosphane) Wittig reaction (CWR). The utilization of an organosilane was pivotal for success as it allowed for the chemoselective reduction of a phosphane oxide. Protocol optimization evaluated the phosphane oxide pre-catalyst structure, loading, organosilane, temperature, solvent, and base. These studies demonstrated that to maintain viable catalytic performance it was necessary to employ cyclic phosphane oxide pre-catalysts of type 1. Initial substrate studies utilized sodium carbonate as a base, and further experimentation identified N,N-diisopropylethylamine (DIPEA) as a soluble alternative. The use of DIPEA improved the ease of use, broadened the substrate scope and decreased the pre-catalyst loading. The optimized protocols were compatible with alkyl, aryl, and heterocyclic (furyl, indolyl, pyridyl, pyrrolyl, and thienyl) aldehydes to produce both disubstituted and trisubstituted olefins in moderate-to-high yields (60-96%) by using a pre-catalyst loading of 4-10 mol%. Kinetic E/Z selectivity was generally 66:34. Complete (E)-selectivity for disubstituted α,β-unsaturated products was achieved through a phosphane-mediated isomerization event. The CWR was applied to the synthesis of a known precursor to the anti-Alzheimer drug donepezil hydrochloride, on a multi-gram scale (12.2 g, 74% yield). In addition, the described CWR is the only transition-metal-free/heavy-metal-free catalytic olefination process, excluding proton-catalyzed elimination reactions. The synthesis of the target compounds was achieved (1R,3S)-rel-3-methyl-1-phenylphospholane 1-oxide, (1R,3R)-rel-3-methyl-1-phenylphospholane 1-oxide, 1-phenylphospholane 1-oxide as catalyst precursors. 2-Phenyl-1,3,2-dioxaphospholane 2-oxide, diethylphenylphosphine oxide, 5-phenyl-5H-benzo[b]phosphindole 5-oxide, (2R,2’R,5R,5’R)-1,1′-(1,2-ethanediyl)bis[2,5-bis(1-methylethyl)phospholane], 2-[2-[(2R,5R)-2,5-dimethyl-1-phospholanyl]phenyl]-1,3-dioxolane were also evaluated.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – 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: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide, is researched, Molecular C11H13OP, CAS is 707-61-9, about Synthesis of 9H-Pyrrolo[1,2-a]indole and 3H-Pyrrolizine Derivatives via a Phosphine-Catalyzed Umpolung Addition/Intramolecular Wittig Reaction.Synthetic Route of C11H13OP.

The first umpolung addition/intramol. Wittig reaction, catalytic in phosphine, is described. The in situ phosphine oxide reduction was accomplished by the use of silane and a catalytic amount of bis(4-nitrophenyl)phosphate. This catalytic protocol is applicable to the synthesis of a wide range of functionalized 9H-pyrrolo[1,2-a]indoles and pyrrolizines (18 examples, 70-98% yields).

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine, is researched, Molecular C34H22NO2P, CAS is 1265884-98-7, about (R)-1,1′-Bi-2,2′-naphthol, the main research direction is review binaphthol preparation chiral ligand auxiliary addition Ullmann cyclization.SDS of cas: 1265884-98-7.

A review. Synthesis, properties and applications of (R)-1,1′-bi-2,2′-naphthol, its enantiomer and their derivatives as chiral ligands and auxiliaries in asym. organic synthesis are reviewed. The reactions discussed include hydrocarboxylation, polymerization, Ullmann coupling, cyanosilylation, Diels-Alder cycloaddition and other reactions.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Category: dioxole. 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: Methyl 5-fluoro-3-pyridinecarboxylate, is researched, Molecular C7H6FNO2, CAS is 455-70-9, about Potential hypolipidemic agents. III. Heterocyclic compounds affecting free fatty acid mobilization in vivo. Author is Carlson, Lars A.; Hedbom, Christina; Helgstrand, Erik; Sjoberg, Berndt; Stjernstrom, Nils E..

Compounds such as 3-methyl-5-isoxazolecarboxylic acid [4857-42-5], 5-fluoronicotinic acid [402-66-4], 5-fluoro-3-pyridylacetic acid [38129-24-7], and 3-methylpyrazole [1453-58-3] exhibited the highest inhibition of free fatty acid mobilization in blood among 188 heterocyclic compounds tested in dogs, while compounds such as 5-methyl-3-isoxazolecarboxylic acid [3405-77-4], 2-fluoronicotinic acid [393-55-5], and 3-aminobenzoic acid [99-05-8] had no effect on free fatty acid mobilization.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Name: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 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: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide, is researched, Molecular C11H13OP, CAS is 707-61-9, about Synthesis of novel deoxy λ5 phospha sugar nucleosides: 1,3-dipolar cycloaddition of an azidophospholane with alkynes.

Several novel phospha sugar nucleosides, analogs of normal sugar nucleosides, were synthesized from a phospholene 1-oxide derivative Bromination of a phospholene precursor in aqueous organic medium gave regio diastereomers, the threo and erythro bromohydrins (1-bromo-1,3,4-trideoxy-1,4-C-[(R,S)-phenylphosphinylidene]-glycero-tetrofuranose). Further substitution of the threo isomer with sodium azide led to its corresponding azidophospholane (1-azido-1,3,4-trideoxy-2-methyl-1,4-C-[(R)-phenylphosphinylidene]-β-D-glycero-tetrofuranose) (I). 1,3-Dipolar cycloaddition of I with various electron-deficient and electron-rich alkynes afforded triazole derivatives that are nucleoside analogs. The strong electron-withdrawing phosphoryl group in the hemiacetal ring exerted no effect over reaction regioselectivity of the 1,3-dipolar cycloaddition, but steric effects of the alkynes played a vital role on the selectivity, since the regioisomer ratios and the rates and yields of cycloadducts changed as the bulkiness of the substituents on the acetylene changes. Structures of all compounds were unequivocally confirmed by 1H, 13C, and 31P NMR and mass spectral studies. Single crystal X-ray crystallog. anal. of some derivatives allowed determination of configuration of the phospha sugar nucleosides.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem