Tag: 0-100

Product Details of 930-36-9On November 30, 2022 ,《Machine learning-assisted non-target analysis of a highly complex mixture of possible toxic unsymmetrical dimethylhydrazine transformation products with chromatography-mass spectrometry》 appeared in Chemosphere. The author of the article were Sholokhova, Anastasia Yu.; Grinevich, Oksana I.; Matyushin, Dmitriy D.; Buryak, Aleksey K.. The article conveys some information:

Unsym. dimethylhydrazine (UDMH) is a toxic and environmentally hostile compound that was massively introduced to the environment during previous decades due to its use in the space and rocket industry. The compound forms multiple transformation products, and many of them are as dangerous as UDMH or even more dangerous. The danger includes, but is not limited to, acute toxicity, chronic health hazards, carcinogenicity, and environmental damage. UDMH transformation products are poorly investigated. In this work, the mixture formed by long storage of the waste that contained UDMH was studied. Even a preliminary screening of such a mixture is a complex task. It consists of dozens of compounds, and most of them are missing in chem. and spectral databases. The complete preparative separation of such a mixture is very laborious. We applied several methods of gas chromatog.-mass spectrometry and liquid chromatog.-mass spectrometry, and several machine learning and chemoinformatics methods to make a preliminary but informative screening of the mixture Machine learning allowed predicting retention indexes and mass spectra of candidate structures. The combination of various ion sources and a comparison of the observed with the predicted spectra and retention was used to propose confident structures for 24 compounds It was demonstrated that neither high-resolution mass spectrometry nor mass spectral library matching is enough to elucidate the structures of unknown UDMH transformation products. At the same time, the use of machine learning and a combination of methods significantly improves the identification power. Finally, machine learning was applied to estimate the acute toxicity of the discovered compounds It was shown that many of them are comparable to or even more toxic than UDMH itself. Such an extremely wide and still underestimated variety of easily formed derivatives of UDMH can lead to a significant underestimation of the potential hazard of this compound The experimental part of the paper was very detailed, including the reaction process of 1-Methylpyrazole(cas: 930-36-9Product Details of 930-36-9)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Product Details of 930-36-9

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Kublicki, Marcin; Ogonowski, Blazej; Wieczorkowski, Dariusz; Durka, Krzysztof; Klis, Tomasz published an article in Tetrahedron Letters. The title of the article was 《1,4-Phenylenebis((1-methyl-1H-pyrazol-5-yl)borinic 8-oxyquinolinate) as a photoredox catalyst in the atom transfer radical addition of iodoperfluoroalkanes to alkenyl groups bearing organoboron compounds》.Reference of 1-Methylpyrazole The author mentioned the following in the article:

The key photocatalytic properties of a transition-metal-free heteroleptic complex I (1) derived from 1,4-phenyldiboronic acid were evaluated. This compound was utilized in the atom transfer radical addition of iodoperfluoroalkanes CnF2n+1I (n = 1-4) to a series of allylic arylboronate compounds CH2:CHCH2XAr[B] [X = bond, O, CH2; Ar = phenylene, thiophenediyl; [B] = B(OH)2, BF3K] to give C-I activation products, [B]ArXCH2CHICH2CnF2n+1 (2-14). The products of these reactions retained the B-C bond, and Suzuki-Miyaura coupling of one product gave biphenyl derivatives The X-ray anal. of one of the obtained perfluoroalkylated boronic acids revealed the presence of open star-shaped channels. In the experiment, the researchers used many compounds, for example, 1-Methylpyrazole(cas: 930-36-9Reference of 1-Methylpyrazole)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Reference of 1-Methylpyrazole

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

《One-step preparation of ammonium-specified pyrazolium ionic liquids unveil the more popular pathway for the CO2 fixation: Integrated experimental and theoretical studies》 was written by Zhu, Xinrui; Zhang, Jingshun; Zhang, Zhengkun; Liu, Fang; Hu, Yuhang; Liu, Yi; Ren, Tiegang; Wang, Li; Zhang, Jinglai. Computed Properties of C4H6N2 And the article was included in Journal of Molecular Liquids on April 15 ,2021. The article conveys some information:

Amino-specified pyrazolium ionic liquid (APEPzBr) is synthesized by two steps. It is interesting that the product of the first step ([EPzPNH3]Br2) could also catalyze the coupling reaction of carbon dioxide and epoxides under 70°C along with 0.5 MPa CO2 pressure, which is even more benign than APEPzBr. It is attributed to the strong ability of [EPzPNH3]Br2 to absorb CO2 along with robust electrophilic activation, which is testified by d. functional theory and 13C NMR measurement. The difference between [EPzPNH3]Br2 and APEPzBr is further elucidated by electron localization function (ELF) and atoms in mols. (AIM). After reading the article, we found that the author used 1-Methylpyrazole(cas: 930-36-9Computed Properties of C4H6N2)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazole derivatives have been reported to exhibit a wide range of applications in medicinal chemistry and pharmacology. A large number of drugs incorporating pyrazole structure have been utilized as partial agonists for nicotinic acid receptors, antidepressants, antimicrobial agents, antiviral agents, and antifungal agents solely or along with the combination of other structural motifs.Computed Properties of C4H6N2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

de Araujo, Marcos Lopes; Correia, Gilvan Aguiar; Carvalho, Wagner Alves; Shul’pina, Lidia Sergeevna; Kozlov, Yuriy Nikitovich; Shul’pin, Georgiy Borisovich; Mandelli, Dalmo published their research in Catalysis Today on December 1 ,2021. The article was titled 《The effect of additives (pyrazine, pyrazole and their derivatives) in the oxidation of 2-butanol with FeCl3-H2O2 in aqueous solutions》.Reference of 1-Methylpyrazole The article contains the following contents:

In the present paper we described the oxidation of 2-butanol as a representative of secondary aliphatic alcs. The oxidizing system FeCl3-H2O2 was used. A kinetic study of the oxidation reaction has been carried out. Different substituted pyrazines and pyrazoles, namely 2-pyrazinecarboxylic acid (PCA), 5-methyl-2-pyrazinecarboxylic acid (5MPCA), 2-methylpyrazine (2MPZINE), 3-(trifluoromethyl)pyrazole (3TFMPZOLE), 3-methylpyrazole (3MPZOLE) and 1-methylpyrazole (1MPZOLE) were added as cooperating ligands in aqueous solutions DFT based calculations were also used in order to evaluate the different results obtained. Addition of PCA, 5MPCA and 3TFMPZOLE led to a better reaction performance, while the other ligands led to lower accumulation of products than the reaction without additives. Performed DFT studies suggested that the metal-ligand π-backbonding might be responsible for the reaction activity increase, while ligands more strongly bonded to Fe make it more difficult the access to the metal, leading to lower yields. After reading the article, we found that the author used 1-Methylpyrazole(cas: 930-36-9Reference of 1-Methylpyrazole)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Reference of 1-Methylpyrazole

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Category: pyrazoles-derivativesOn November 15, 2019 ,《Synthesis, physicochemical and antimicrobial properties of cardanol-derived quaternary ammonium compounds (QACs) with heterocyclic polar head》 appeared in Journal of Molecular Liquids. The author of the article were Ma, Jingyi; Liu, Na; Huang, Mengen; Wang, Limin; Han, Jianwei; Qian, Hui; Che, Fei. The article conveys some information:

As new biomass derived raw material, cardanol has attracted the attention of numerous academic and industrial groups due to its renewability and unique structural features. In this work, seven cardanol-derived quaternary ammonium compounds (QACs) were synthesized with their physicochem. properties and antimicrobial ability evaluated. The surface tension was measured in aqueous medium by the platinum ring method, 2b has the optimal surface activities, which is considerably better than commercialized QAC product cetyltrimethylammonium bromide. Both broth dilution method and agar dilution method were used to obtain the MIC and MBC values of the targeted QACs. 1a, 1b, 2b inhibit the tested bacterial at a concentration of 32μg/mL. SEM (SEM) results intuitively showed that the QACs could interact with the bacterial cell membrane, for disrupting the integrity of the membrane. Meanwhile, it was found that the antimicrobial activity depended not only on the alkyl chain length, but also on the CMC value. To sum, seven cardanol-derived QACs were synthesized easily, which showed excellent surface activities and antimicrobial activity, as a promising alternative to the existing fossil fuel derived cationic surfactants and antiseptics. The experimental part of the paper was very detailed, including the reaction process of 1-Methylpyrazole(cas: 930-36-9Category: pyrazoles-derivatives)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Product Details of 930-36-9On November 30, 2022 ,《Machine learning-assisted non-target analysis of a highly complex mixture of possible toxic unsymmetrical dimethylhydrazine transformation products with chromatography-mass spectrometry》 appeared in Chemosphere. The author of the article were Sholokhova, Anastasia Yu.; Grinevich, Oksana I.; Matyushin, Dmitriy D.; Buryak, Aleksey K.. The article conveys some information:

Unsym. dimethylhydrazine (UDMH) is a toxic and environmentally hostile compound that was massively introduced to the environment during previous decades due to its use in the space and rocket industry. The compound forms multiple transformation products, and many of them are as dangerous as UDMH or even more dangerous. The danger includes, but is not limited to, acute toxicity, chronic health hazards, carcinogenicity, and environmental damage. UDMH transformation products are poorly investigated. In this work, the mixture formed by long storage of the waste that contained UDMH was studied. Even a preliminary screening of such a mixture is a complex task. It consists of dozens of compounds, and most of them are missing in chem. and spectral databases. The complete preparative separation of such a mixture is very laborious. We applied several methods of gas chromatog.-mass spectrometry and liquid chromatog.-mass spectrometry, and several machine learning and chemoinformatics methods to make a preliminary but informative screening of the mixture Machine learning allowed predicting retention indexes and mass spectra of candidate structures. The combination of various ion sources and a comparison of the observed with the predicted spectra and retention was used to propose confident structures for 24 compounds It was demonstrated that neither high-resolution mass spectrometry nor mass spectral library matching is enough to elucidate the structures of unknown UDMH transformation products. At the same time, the use of machine learning and a combination of methods significantly improves the identification power. Finally, machine learning was applied to estimate the acute toxicity of the discovered compounds It was shown that many of them are comparable to or even more toxic than UDMH itself. Such an extremely wide and still underestimated variety of easily formed derivatives of UDMH can lead to a significant underestimation of the potential hazard of this compound The experimental part of the paper was very detailed, including the reaction process of 1-Methylpyrazole(cas: 930-36-9Product Details of 930-36-9)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Product Details of 930-36-9

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Kublicki, Marcin; Ogonowski, Blazej; Wieczorkowski, Dariusz; Durka, Krzysztof; Klis, Tomasz published an article in Tetrahedron Letters. The title of the article was 《1,4-Phenylenebis((1-methyl-1H-pyrazol-5-yl)borinic 8-oxyquinolinate) as a photoredox catalyst in the atom transfer radical addition of iodoperfluoroalkanes to alkenyl groups bearing organoboron compounds》.Reference of 1-Methylpyrazole The author mentioned the following in the article:

The key photocatalytic properties of a transition-metal-free heteroleptic complex I (1) derived from 1,4-phenyldiboronic acid were evaluated. This compound was utilized in the atom transfer radical addition of iodoperfluoroalkanes CnF2n+1I (n = 1-4) to a series of allylic arylboronate compounds CH2:CHCH2XAr[B] [X = bond, O, CH2; Ar = phenylene, thiophenediyl; [B] = B(OH)2, BF3K] to give C-I activation products, [B]ArXCH2CHICH2CnF2n+1 (2-14). The products of these reactions retained the B-C bond, and Suzuki-Miyaura coupling of one product gave biphenyl derivatives The X-ray anal. of one of the obtained perfluoroalkylated boronic acids revealed the presence of open star-shaped channels. In the experiment, the researchers used many compounds, for example, 1-Methylpyrazole(cas: 930-36-9Reference of 1-Methylpyrazole)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Reference of 1-Methylpyrazole

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

《One-step preparation of ammonium-specified pyrazolium ionic liquids unveil the more popular pathway for the CO2 fixation: Integrated experimental and theoretical studies》 was written by Zhu, Xinrui; Zhang, Jingshun; Zhang, Zhengkun; Liu, Fang; Hu, Yuhang; Liu, Yi; Ren, Tiegang; Wang, Li; Zhang, Jinglai. Computed Properties of C4H6N2 And the article was included in Journal of Molecular Liquids on April 15 ,2021. The article conveys some information:

Amino-specified pyrazolium ionic liquid (APEPzBr) is synthesized by two steps. It is interesting that the product of the first step ([EPzPNH3]Br2) could also catalyze the coupling reaction of carbon dioxide and epoxides under 70°C along with 0.5 MPa CO2 pressure, which is even more benign than APEPzBr. It is attributed to the strong ability of [EPzPNH3]Br2 to absorb CO2 along with robust electrophilic activation, which is testified by d. functional theory and 13C NMR measurement. The difference between [EPzPNH3]Br2 and APEPzBr is further elucidated by electron localization function (ELF) and atoms in mols. (AIM). After reading the article, we found that the author used 1-Methylpyrazole(cas: 930-36-9Computed Properties of C4H6N2)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazole derivatives have been reported to exhibit a wide range of applications in medicinal chemistry and pharmacology. A large number of drugs incorporating pyrazole structure have been utilized as partial agonists for nicotinic acid receptors, antidepressants, antimicrobial agents, antiviral agents, and antifungal agents solely or along with the combination of other structural motifs.Computed Properties of C4H6N2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

HPLC of Formula: 930-36-9On June 7, 2019, Iida, Keisuke; Ishida, Shunsuke; Watanabe, Takamichi; Arai, Takayoshi published an article in Journal of Organic Chemistry. The article was 《Disulfide-Catalyzed Iodination of Electron-Rich Aromatic Compounds》. The article mentions the following:

Herein, a disulfide-catalyzed electrophilic iodination of aromatic compounds using 1,3-diiodo-5,5-dimethylhydantoin (DIH) has been developed. The disulfide activates DIH as a Lewis base to promote the iodination reaction in acetonitrile under mild conditions. This system is applicable to a wide range of electron-rich aromatic compounds, including acetanilide, anisole, imidazole, and pyrazole derivatives In addition to this study using 1-Methylpyrazole, there are many other studies that have used 1-Methylpyrazole(cas: 930-36-9HPLC of Formula: 930-36-9) was used in this study.

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. HPLC of Formula: 930-36-9

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Quality Control of 1-MethylpyrazoleOn March 25, 2021, Shi, Xinzhe; Sosa Carrizo, E. Daiann; Cordier, Marie; Roger, Julien; Pirio, Nadine; Hierso, Jean-Cyrille; Fleurat-Lessard, Paul; Soule, Jean-Francois; Doucet, Henri published an article in Chemistry – A European Journal. The article was 《C-H Bond Arylation of Pyrazoles at the β-Position: General Conditions and Computational Elucidation for a High Regioselectivity》. The article mentions the following:

Direct arylation of most five-membered ring heterocycles are generally easily accessible and strongly favored at the α-position using classical palladium-catalysis. Conversely, regioselective functionalization of such heterocycles at the concurrent β-position remains currently very challenging. Herein, authors report general conditions for regioselective direct arylation at the β-position of pyrazoles, while C-H α-position is free. By using aryl bromides as the aryl source and a judicious choice of solvent, the arylation reaction of variously N-substituted pyrazoles simply proceeds via β-C-H bond functionalization. The β-regioselectivity is promoted by a ligand-free palladium catalyst and a simple base without oxidant or further additive, and tolerates a variety of substituents on the bromoarene. DFT calculations revealed that a protic solvent such as 2-ethoxyethan-1-ol significantly enhances the acidity of the proton at β-position of the pyrazoles and thus favors this direct β-C-H bond arylation. This selective pyrazoles β-C-H bond arylation was successfully applied for the straightforward building of π-extended poly(hetero)aromatic structures via further Pd-catalyzed combined α-C-H intermol. and intramol. C-H bond arylation in an overall highly atom-economical process. The results came from multiple reactions, including the reaction of 1-Methylpyrazole(cas: 930-36-9Quality Control of 1-Methylpyrazole)

1-Methylpyrazole(cas: 930-36-9) belongs to pyrazoles. Pyrazoles and their related multiring analogs are common elements of a wide variety of bioactive compounds. These ring structures are rare in nature. A consequence of this is that they have previously been thought to be poor moieties to include in potential new drugs. Quality Control of 1-Methylpyrazole

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics