Month: April 2022

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 Mechanism of the asymmetric sulfoxidation in the esomeprazole process: effects of the imidazole backbone for the enantioselection, published in 2009-04-30, which mentions a compound: 73590-85-9, mainly applied to mechanism asym sulfoxidation esomeprazole process effect imidazole backbone enantioselection, Computed Properties of C17H19N3O2S.

The asym. sulfoxidation reaction of imidazole-based prochiral sulfides was studied to explore the mechanistic details of the highly efficient esomeprazole process, which is one of the few industrial scale catalytic asym. procedures. The synthetic studies revealed that the smallest subunit governing the selectivity in the esomeprazole process is an imidazole ring. Thus, by using the esomeprazole procedure Me imidazole sulfide could be oxidized as efficiently as its several functionalized derivatives, including pyrmetazol. However, alkylation of the imidazole nitrogen led to a major drop of the enantioselectivity. Our atm. pressure chem. ionization-mass spectrometry (APCI/MS) studies indicate that addition of small amounts of water to the reaction mixture facilitates the formation of mononuclear titanium species, which are the active catalytic intermediates of the selective oxidation reaction. One of the most important features of the esomeprazole procedure is that amine additives increase the enantioselectivity of the oxidation process. The NMR studies of the presumed reaction intermediates show that under catalytic conditions the amines are able to coordinate to titanium and dissociate the coordinated imidazole substrate. The d. functional theory (DFT) modeling studies provided new insights in the mechanism of the asym. induction. It was found that the oxidation requires a lower activation energy if the imidazole sulfide precursor does not coordinate to titanium. Two possible reaction paths were explored for this out of sphere oxidation mechanism. The most important interaction governing the enantioselection is hydrogen bonding between the N-H of the imidazole ring and the chiral tartrate ligand on titanium. Furthermore, the oxidation reaction imposes an important structural constraint to the TS structure involving a linear arrangement of the peroxide oxygens and the sulfur atom. This constraint and the N coordination of imidazole leads to a very strained structure for the inner sphere mechanism of the oxidation, which leads to a much higher activation barrier than the corresponding out of sphere process, and therefore it is unlikely.

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Ether – Wikipedia,
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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, European Journal of Organic Chemistry called gem-Bisphosphonate-Ended Group Dendrimers: Design and Gadolinium Complexing Properties, Author is Franc, Gregory; Turrin, Cedric-Olivier; Cavero, Emma; Costes, Jean-Pierre; Duhayon, Carine; Caminade, Anne-Marie; Majoral, Jean-Pierre, which mentions a compound: 56621-48-8, SMILESS is OC1=CC=C(N2CCNCC2)C=C1, Molecular C10H14N2O, Category: ethers-buliding-blocks.

The synthesis of the first gem-bisphosphonate-ended group dendrimers is described using nucleophilic substitution of terminal P(S)Cl2 units of phosphorus dendrimers of generation 1 to 3 with protected aminophenols followed by deprotection of amino groups and Michael addition with vinylidene tetraisopropyl bisphosphonate. These dendrimers were found to act as chelating agents towards Gd ions. Contrary to the phosphonic acids that can introduce bridges between Gd ions, these synthons act as unique chelating agents toward the Gd ions. Furthermore, it appears that the number of Gd ions introduced in the isolated units is equal to the number of gem-bisphosphonate pairs. Eventually, the magnetic measurements demonstrate clearly that the Gd ions are not coordinated to these pairs as isolated ions but that at least some of these ions are bridged through oxygen atoms that are not P=O functions, as shown by the structural determination given in the paper. Studies concerning properties of these Gd dendrimers complexes are under active study. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009).

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Ether – Wikipedia,
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COA of Formula: C17H19N3O2S. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole, is researched, Molecular C17H19N3O2S, CAS is 73590-85-9, about Stability-indicating methods for determining omeprazole and octylonium bromide in the presence of their degradation products. Author is El-Kousy, Naglaa M.; Bebawy, Lories I..

Four stability-indicating assays were developed for determining omeprazole and octylonium bromide. Omeprazole was photodegraded and determined in the presence of its degradation products omeprazole sulfenimide and benzimidazole sulfide by 2 methods. The first method depends on use of first-, second-, and third-derivative spectrophotometry at 290.4, 320.6, and 311.6 nm, resp. The second method was based on applying the charge-transfer technique with chloranil as π acceptor to form a complex with omeprazole, the absorbance of which is measured at 377 nm. These methods determined omeprazole in concentration ranges of 5-20 μg/mL by first-, second-, and third-derivative spectrophotometry and 10-50 μg/mL by charge-transfer complexation with mean accuracies of 99.92, 99.71, 99.64, and 100.24%, resp. Octylonium bromide was determined by a TLC-densitometric method using in the presence of its degradation products p-[2-(n-octyoxy)benzoyl]aminobenzoic acid and diethyl-(2-hydroxyethyl)methylammonium bromide without any interferences. Alternatively, octylonium bromide was evaluated by a colorimetric method using the acid dye Rose Bengal. The ion pair formed was extracted in chloroform at pH 4, and its absorbance was measured at 562 nm. These methods determine octylonium bromide in the presence of its degradation products in concentration ranges of 0.1-0.5 μg/μL by densitometry and 4.5-22.5 μg/mL by colorimetry, with mean accuracies of 100.21 and 99.73%, resp. The suggested methods were used to determine drugs in bulk powder, laboratory-prepared mixtures, and pharmaceutical dosage forms. Results were compared statistically with those obtained with reference methods.

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Ether – Wikipedia,
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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.Lindberg, Per; Nordberg, Peter; Alminger, Tomas; Braendstroem, Arne; Wallmark, Bjoern researched the compound: 5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazole( cas:73590-85-9 ).Application of 73590-85-9.They published the article 《The mechanism of action of the antisecretory agent omeprazole》 about this compound( cas:73590-85-9 ) in Journal of Medicinal Chemistry. Keywords: omeprazole active metabolite acid decomposition product; sulfenamide omeprazole active metabolite; stomach acid secretion omeprazole. We’ll tell you more about this compound (cas:73590-85-9).

The very potent gastric antisecretory agent omeprazole (I) [73590-58-6], presently under clin. evaluation, has been shown to act via inhibition of the gastric H+, K+-ATPase, the enzyme responsible for pumping of protons into the stomach. I needs acid activation to become an active inhibitor. A tetracyclic sulfenamide (II) was isolated from the acid decomposition of I. This sulfenamide, or, alternatively, the corresponding sulfenic acid, an unstable, probable intermediate in the sulfenamide formation, is the active inhibitor formed in vivo from omeprazole.

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Application In Synthesis of 4-(Piperazin-1-yl)phenol. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 4-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about Novel N,S- and S,S-substituted dienes synthesized from mercapto triazole and some amine derivatives. Author is Ibis, Cemil; Aydinli, Goeksin.

2-Nitro diene Cl2C:CClC(NO2):CCl2 reacted with 3-mercapto-1,2,4-triazole (I) and cyclohexanethiol to yield the resp. dithioacetals Cl2C:CClC(NO2):C(SR)R1 (II; R = 1,2,4-triazol-3-yl, cyclohexyl; R1 = SR). Dithioacetals II (R = 1,2,4-triazol-3-yl; R1 = octylthio, decylthio, hexdecylthio, cyclohexylthio) were obtained by reactions of appropriate vinyl sulfides with I. Novel N,S-substituted dienes were obtained by treatment of II [R = decyl, R1 = Cl (III)] with piperazines. Compound III was reacted with N-(2-aminoethyl)morpholine to give the corresponding N,S-substituted diene. Compound III gave a new N-butadienylhomopiperazine on reaction with homopiperazine in CH2Cl2. Compound II (R = cyclohexyl, R1 = cyclohexylthio) was characterized by single-crystal x-ray diffraction [monoclinic, space group P21/n, a 12.0862(12), b 11.1625(8), c 16.337(1) Å, β 110.840(4)°, V 2059.9(3) Å3, Z 4].

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

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.Jiang, Bo; Fan, Wei; Sun, Mu-Yan; Ye, Qin; Wang, Shu-Liang; Tu, Shu-Jiang; Li, Guigen researched the compound: 1-Methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine( cas:118430-78-7 ).Electric Literature of C8H9N3S.They published the article 《Domino Reaction of Arylglyoxals with Pyrazol-5-amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes, and Pyrroles》 about this compound( cas:118430-78-7 ) in Journal of Organic Chemistry. Keywords: domino heterocyclization arylglyoxal pyrazolamine pyrazolo naphthyridine diazocane pyrrole. We’ll tell you more about this compound (cas:118430-78-7).

New multicomponent domino reactions of arylglyoxals with pyrazol-5-amines have been established, providing selective access to unprecedented pyrazolo-fused 1,7-naphthyridines, 1,3-diazocanes, and pyrroles (up to 52 examples). The unreported dipyrazolo-fused 1,7-naphthyridines were regioselectively synthesized through a special double [3 + 2 + 1] heteroannulation accompanied by direct C-C formation between two electrophilic sites of arylglyoxals [e.g., PhCOCH(OH)2 + 1,3-dimethyl-5-pyrazolamine in presence of TsOH → I (70%)]. The unusual [3 + 3 + 1 + 1] cyclization resulted in 20 examples of novel dipyrazolo-fused 1,3-diazocanes [e.g., PhCOCH(OH)2 + 1-methyl-3-phenyl-5-pyrazolamine in presence of TsOH → II (71%)], whereas pyrrolo[2,3-c]pyrazoles were obtained in good yields by varying arylglyoxals and pyrazol-5-amines in the ratio 1:2 [e.g., PhCOCH(OH)2 + 1-phenyl-3-methyl-5-pyrazolamine in presence of TsOH → III (78%)]. Mechanisms of formation of these three new types of heterocycles are also proposed.

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Ether – Wikipedia,
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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-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about New N,S-substituted dienes from mono(thio)substituted-2-nitrohalo-1,3-diene and some amines.COA of Formula: C10H14N2O.

1-(4-Methoxyphenylthio)-2-nitro-1,3,4,4-tetrachloro-1,3-butadiene, (I) reacted with piperazine derivatives and yielded N,S-substituted chloronitrodienes in methylene chloride. Compound I gave dioxaspiro-piperidinyl-substituted chloronitrodiene by the reaction with 1,4-dioxa-8-azaspiro-4,5-decane. 4-Substituted piperidinyl chloronitrodiene derivatives were obtained by the reactions of piperidines with I. 1-(4-Methoxyphenylthio)-2-nitro-1-(4-(p-nitrophenyl)piperazin-1-yl)-1,3,4,4-tetrachloro-1,3-butadiene also was structurally characterized using single-crystal X-ray diffraction anal. [triclinic, P-1, a 7.8400(2), b 9.7030(3), c 16.9628(4) Å, α 93.898(3), β 93.879(2), γ 96.9296(13)°, V 1260.67(6) Å3, Z 2].

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Recommanded Product: 4-(Piperazin-1-yl)phenol. 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-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1-XPF. Author is Elmenoufy, Ahmed H.; Gentile, Francesco; Jay, David; Karimi-Busheri, Feridoun; Yang, Xiaoyan; Soueidan, Olivier M.; Weilbeer, Claudia; Mani, Rajam S.; Barakat, Khaled H.; Tuszynski, Jack A.; Weinfeld, Michael; West, Frederick G..

The ERCC1-XPF heterodimer is a 5′-3′ structure-specific endonuclease, which plays an essential role in several DNA repair pathways in mammalian cells. ERCC1-XPF is primarily involved in the repair of chem. induced helix-distorting and bulky DNA lesions, such as cyclobutane pyrimidine dimers (CPDs), and DNA interstrand cross-links. Inhibition of ERCC1-XPF has been shown to potentiate cytotoxicity of platinum-based drugs and cyclophosphamide in cancer cells. In this study, the previously described ERCC1-XPF inhibitor 4-((6-chloro-2-methoxyacridin-9-yl)amino)-2-((4-methylpiperazin-1-yl)methyl)phenol (compound 1) was used as a reference compound Following the outcome of docking-based virtual screening (VS), we synthesized seven novel derivatives of 1 that were identified in silico as being likely to have high binding affinity for the ERCC1-XPF heterodimerization interface by interacting with the XPF double helix-hairpin-helix (HhH2) domain. Two of the new compounds, 4-((6-chloro-2-methoxyacridin-9-yl)amino)-2-((4-cyclohexylpiperazin-1-yl)methyl)phenol (compound 3) and 4-((6-chloro-2-methoxyacridin-9-yl)amino)-2-((4-(2-(dimethylamino)ethyl) piperazin-1-yl) methyl) phenol (compound 4), were shown to be potent inhibitors of ERCC1-XPF activity in vitro. Compound 4 showed significant inhibition of the removal of CPDs in UV-irradiated cells and the capacity to sensitize colorectal cancer cells to UV radiation and cyclophosphamide.

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Franc, Gregory; Turrin, Cedric-Olivier; Cavero, Emma; Costes, Jean-Pierre; Duhayon, Carine; Caminade, Anne-Marie; Majoral, Jean-Pierre published the article 《gem-Bisphosphonate-Ended Group Dendrimers: Design and Gadolinium Complexing Properties》. Keywords: gem bisphosphonate terminated dendrimer gadolinium complex magnetic property; piperazino gem bisphosphonate functionalized gadolinium complex crystal structure.They researched the compound: 4-(Piperazin-1-yl)phenol( cas:56621-48-8 ).Category: ethers-buliding-blocks. 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:56621-48-8) here.

The synthesis of the first gem-bisphosphonate-ended group dendrimers is described using nucleophilic substitution of terminal P(S)Cl2 units of phosphorus dendrimers of generation 1 to 3 with protected aminophenols followed by deprotection of amino groups and Michael addition with vinylidene tetraisopropyl bisphosphonate. These dendrimers were found to act as chelating agents towards Gd ions. Contrary to the phosphonic acids that can introduce bridges between Gd ions, these synthons act as unique chelating agents toward the Gd ions. Furthermore, it appears that the number of Gd ions introduced in the isolated units is equal to the number of gem-bisphosphonate pairs. Eventually, the magnetic measurements demonstrate clearly that the Gd ions are not coordinated to these pairs as isolated ions but that at least some of these ions are bridged through oxygen atoms that are not P=O functions, as shown by the structural determination given in the paper. Studies concerning properties of these Gd dendrimers complexes are under active study. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009).

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Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Reference of 4-(Piperazin-1-yl)phenol. 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: 4-(Piperazin-1-yl)phenol, is researched, Molecular C10H14N2O, CAS is 56621-48-8, about Synthesis and characterization of phosphorus-containing dendrimers bearing rhodamine derivatives as terminal groups. Author is Wei, Yiqian; Laurent, Regis; Majoral, Jean-Pierre; Caminade, Anne-Marie.

The synthesis of two new derivatives of Rhodamine B functionalized by phenols is reported. For one rhodamine derivative, the equilibrium between the open form and the ring-closed (spirolactam) form is completely shifted toward the latter, whereas the constitution of the other rhodamine derivative precludes ring closure. The spirolactam derivative was grafted as terminal group to a first generation phosphorus-containing dendrimer. Attempts to open the spirolactam form by adding HCl failed and resulted only in protonation of the NEt2 substituent of rhodamine.

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Reference:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem