Category: 455-24-3

455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2, belongs to pyridazines compound, is a common compound. In a patnet, author is Sakhteman, Amirhossein, once mentioned the new application about 455-24-3, Category: pyridazines.

In Silico Screening of IL-1 beta Production Inhibitors Using Chemometric Tools

The IL-1 beta plays a major role in inflammatory disorders and IL-1 beta production inhibitors can be used in the treatment of inflammatory and related diseases. In this study, quantitative relationships between the structures of 46 pyridazine derivatives (inhibitors of IL-1 beta production) and their activities were investigated by Multiple Linear Regression (MLR) technique Stepwise Regression Method (ES-SWR). The genetic algorithm (GA) has been proposed for improvement of the performance of the MLR modeling by choosing the most relevant descriptors. The results show that eight descriptors are able to describe about 83.70% of the variance in the experimental activity of the molecules in the training set. The physical meaning of the selected descriptors is discussed in detail. Power predictions of the QSAR models developed were evaluated using cross-validation, and validation through an external prediction set. The results showed satisfactory goodness-of-fit, robustness and perfect external predictive performance. The applicability domain was used to define the area of reliable predictions. Furthermore, the in silico screening technique was applied in order to predict the structure and potency of new compounds of this type using the proposed QSAR model.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

In an article, author is Boraei, Ahmed T. A., once mentioned the application of 455-24-3, Name: 4-(Trifluoromethyl)benzoic acid, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2, molecular weight is 190.12, MDL number is MFCD00002562, category is pyridazines. Now introduce a scientific discovery about this category.

Synthesis of a New Series of Nitrogen/Sulfur Heterocycles by Linking Four Rings: Indole; 1,2,4-Triazole; Pyridazine; and Quinoxaline

A new series of nitrogen and sulfur heterocyclic systems were efficiently synthesized by linking the following four rings: indole; 1,2,4-triazole; pyridazine; and quinoxaline hybrids. The strength of the acid that catalyzes the condensation of 4-amino-5-(1H-indol-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 1 with aromatic aldehydes controlled the final product. Reflux in glacial acetic acid yielded Schiff bases 2-6, whereas concentrated HCl in ethanol resulted in a cyclization product at C-3 of the indole ring to create indolo-triazolo-pyridazinethiones 7-16. This fascinating cyclization approach was applicable with a wide range of aromatic aldehydes to create the target cyclized compounds in excellent yield. Additionally, the coupling of the new indolo-triazolo-pyridazinethiones 7-13 with 2,3-bis(bromomethyl)quinoxaline, as a linker in acetone and K2CO3, yielded 2,3-bis((5,6-dihydro-14H-indolo[2,3-d]-6-aryl-[1,2,4-triazolo][4,3-b]pyridazin-3 ylsulfanyl)methyl)quinoxalines 19-25 in a high yield. The formation of this new class of heterocyclic compounds in high yields warrants their use for further research. The new compounds were characterized using nuclear magnetic resonance (NMR) and mass spectral analysis. Compound 6 was further confirmed by the single crystal X-ray diffraction technique.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2. In an article, author is Rodriguez-Jimenez, Santiago,once mentioned of 455-24-3, Application In Synthesis of 4-(Trifluoromethyl)benzoic acid.

A Simple Method of Predicting Spin State in Solution

A simple method, using density functional theory (DFT), of predicting spin-state in advance of synthesis is reported. Specifically, an excellent correlation is observed between the switching temperatures (T-1/2) in CDCl3 solution of five spin-crossover (SCO)-active [Fe-II(L-azine)(2)(NCBH3)(2)] complexes and the DFT-calculated (and observed) N-15 NMR chemical shift (delta(NA)) of the five different azine-substituted 1,2,4-triazole ligands employed, L-azine = 4-(4-methylphenyl)-3-pheny1-5-(azine)-1,2,4-triazole, where azine = pyridine, pyridazine, 4-pyrimidine, pyrazine, and 2-pyrimidine. To test the generality of this finding, DFT was also employed, to readily predict the delta(NA) values for a family of 16 literature ligands, known as bpp(X,Y) [X,Y-substituted 2,6-(pyrazol-1-yl)pyridines], which have produced 16 SCO-active [Fe-II(bpp(X,Y))(2)](Z)(2) complexes (Z = BF4 or in one case PF6) in (CD3)(2)CO solution: again an excellent correlation was found between the computed delta(NA) and the observed T-1/2. These correlations represent a key advance in the field, as they allow a simple DFT calculation on a modified ligand to be used to reliably predict, before synthesis of the ligand or complex, the T-1/2 that would result from that modification. Achieving such easily predictable tuning of T-1/2, and hence of spin-state, is a significant step forward in the field of SCO and also has big implications in many other fields in which spin-state is key, including catalysis, metallo-enzyme modeling studies, and host-guest chemistry.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2. In an article, author is Kawano, Motoharu,once mentioned of 455-24-3, HPLC of Formula: C8H5F3O2.

ENHANCEMENT OF AMORPHOUS SILICA DISSOLUTION BY INTERACTION WITH SIX-MEMBERED RING HETEROCYCLIC COMPOUNDS

Six-membered ring heterocyclic compounds are widely present in the Earth’s surface environments as biological organic molecules composed of soil organic matter including plant and microbial residues, while little is known about their effect on the dissolution of silicate minerals including amorphous silica. To evaluate the effect of these biological molecules on amorphous silica dissolution, dissolution experiments were carried out by the flow-through method using 0.1 g of amorphous silica and 0.1 mM NaCl electrolyte solutions containing 0.0, 0.1, 1.0, or 10.0 mM of the heterocyclic compounds, piperidine (pK = 11.12), pyridine (pK = 5.25), or pyridazine (pK = 2.33), at a pH of 6, 5, or 4. Additionally, adsorption experiments of the compounds on the amorphous silica surface were performed to confirm the adsorption affinity for the amorphous silica surface. The results demonstrated that these heterocyclic compounds enhance the dissolution rate of amorphous silica in the following order: piperidine > pyridine > pyridazine. When 10.0 mM solutions were used, the heterocyclic compounds enhanced greatly the dissolution rate up to enhancement factors of 6.0 to similar to 14.8, 5.0 to similar to 14.0, and 1.0 to similar to 2.6 through an interaction of piperidine, pyridine, and pyridazine, respectively, in the pH range of approximately 6 to similar to 4. The adsorption experiments indicated that the heterocyclic compounds exhibited significant adsorption affinity for the amorphous silica surface as follows: piperidine > pyridine > pyridazine, which was consistent with the order of their effects on the dissolution enhancement. The geochemical calculation revealed that this order of enhancement was in good agreement with the concentrations of cationic species of heterocyclic compounds at corresponding pH conditions. Consequently, the enhancement of amorphous silica dissolution is likely to be influenced by the electrostatic complexation of the cationic species of the heterocyclic compounds with the negative >SiO- sites on the amorphous silica surface.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

In an article, author is Tang, Li-Hua, once mentioned the application of 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2, molecular weight is 190.12, MDL number is MFCD00002562, category is pyridazines. Now introduce a scientific discovery about this category, Product Details of 455-24-3.

Heteroleptic ruthenium(II) 2,2 ‘-bipyridine complexes incorporating substituted pyrazol-1-yl-pyridazine ancillaries

Condensation of 3,6-dichloropyridazine or 3,6-dichloro-4,5-dimethyl- pyridazine with 3-methyl-1H-pyrazole or 4-methyl-1H-pyrazole with the assistance of sodium metal in tetrahydrofuran at reflux afforded three 3,6-bis(pyrazolyl)- pyridazine-type ligands: 3,6-bis(3-methylpyrazolyl)pyridazine (L1), 3,6-bis(4-methyl- pyrazolyl)pyridazine (12) and 4,5-dimethyl-3,6-bis(4-methylpyrazolyl)pyridazine (L3). Reactions of cis-[RuCl2(bpy)(2)]center dot 2H(2)O (bpy= 2,2’-bipyridine) and L1, L2 or L3 in the presence of NH4PF6 produced the heteroleptic cationic ruthenium(II) complexes [Ru(L1)(bpy)(2)] (PF6)(2)(1), [Ru(L2)(bpy)(2)](PF6)(2) (2) and [Ru(L3)(bpy)(2)](PF6)(2) (3), respectively. The three complexes have been characterized by UV/Vis and luminescence spectroscopy. The crystal structures of 1 center dot EtOH, 2 center dot EtOH and 3 have been determined by single-crystal X-ray diffraction.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, Formula: C8H5F3O2455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, SMILES is C1=C(C=CC(=C1)C(O)=O)C(F)(F)F, belongs to pyridazines compound. In a article, author is Suvorov, Nikita V., introduce new discover of the category.

Inverse electron demand Diels-Alder reaction as a novel method for functionalization of natural chlorins

The addition of 3-aryl-1,2,4,5-tetrazines at the vinyl group of chlorin e(6) trimethyl ester affords the corresponding pyridazine-porphyrin conjugates. The study of spectral properties of the obtained compounds revealed insignificant changes in the absorbance and fluorescence spectra as compared to those of chlorin.

Note that a catalyst decreases the activation energy for both the forward and the reverse reactions and hence accelerates both the forward and the reverse reactions. you can also check out more blogs about 455-24-3. Formula: C8H5F3O2.

Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, SMILES is C1=C(C=CC(=C1)C(O)=O)C(F)(F)F, in an article , author is Roy, Soumya S., once mentioned of 455-24-3, Product Details of 455-24-3.

A Simple Route to Strong Carbon-13 NMR Signals Detectable for Several Minutes

Nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) suffer from low sensitivity and limited nuclear spin memory lifetimes. Although hyperpolarization techniques increase sensitivity, there is also a desire to increase relaxation times to expand the range of applications addressable by these methods. Here, we demonstrate a route to create hyperpolarized magnetization in C-13 nuclear spin pairs that last much longer than normal lifetimes by storage in a singlet state. By combining molecular design and low-field storage with para-hydrogen derived hyperpolarization, we achieve more than three orders of signal amplification relative to equilibrium Zeeman polarization and an order of magnitude extension in state lifetime. These studies use a range of specifically synthesized pyridazine derivatives and dimethyl p-tolyl phenyl pyridazine is the most successful, achieving a lifetime of about 190 s in low-field, which leads to a C-13-signal that is visible for 10 minutes.

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Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

Related Products of 455-24-3, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, SMILES is C1=C(C=CC(=C1)C(O)=O)C(F)(F)F, belongs to pyridazines compound. In a article, author is Slimi, A., introduce new discover of the category.

Molecular Design of D–A-A Organic Dyes Based on Triphenylamine Derivatives with Various Auxiliary Acceptors for High Performance DSSCs

In this work, 11 newly designed organic dyes with D–A-A structure based on a 3D triphenylamine derivative known as indacenodithiophene-triphenylamine (IDTTPA) as a core, benzoic acid as the anchoring group and linked by various spacer fragments containing electron-acceptor character have been theoretically studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) for dye-sensitized solar cells (DSSCs). This three-dimensional structure is very important in retarding dyes aggregation and charge recombination, besides enhancing the power conversion efficiency (PCE) of DSSC, we have further employed various auxiliary acceptors to facilitate the electron transfer from the donor to the acceptor. Seven different functionals containing 0-100% Hartree-Fock (HF) exchange and three solvent models have been tested in this study. Comparison between computational and experimental absorption of D1 indicates that the maximum wavelength was accurately reproduced by a BHandHLYP functional and solvation model based on density (SMD) solvent model. The molecular structures, energy levels, absorption spectra, light harvesting efficiency (LHE) and driving force of injection (G(inject)) are calculated. To sum up, these results indicate that the addition of an auxiliary acceptor into the core of the dye molecule has a significant effect on several properties including the planarity showed in this investigation, the decreasing in gap energy of 1.15eV, and a bathochromic shift of 180nm. It was found that the dye D4 with auxiliary acceptor 1,2,5-thiadiazolo[3,4-d]pyridazine shows a strong tendency to planarization, and possess the lowest values for bandgap of and open-circuit photovoltage 1.544eV and 0.733eV, respectively, the highest Ginject value (-1.23eV) and a maximum wavelength absorption of 608.85nm, which makes this dye exhibits positive results and can be used as a promising candidate for DSSCs.

Related Products of 455-24-3, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. I hope my blog about 455-24-3 is helpful to your research.

Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, SMILES is C1=C(C=CC(=C1)C(O)=O)C(F)(F)F, in an article , author is Gospodinov, Ivan, once mentioned of 455-24-3, Category: pyridazines.

The Pyridazine Scaffold as a Building Block for Energetic Materials: Synthesis, Characterization, and Properties

In the present studies, the synthesis of new energetic materials based on the pyridazine scaffold and their characterization is the main subject. For this purpose, desired 3,5-dimethoxy-4,6-dinitropyridazine-1-oxide (7) was synthesized in the first instance. The persubstituted pyridazine precursor laid the groundwork for further preparative modification. The targeted functionalization through the regioselective introduction of various smaller amine nucleophiles such as methylamine or 2-aminoethanol gave several new energetic materials. Among them are 3,5-bis(methylamino)-4,6-dinitropyridazine-1-oxide (8), 3,5-bis(methylnitramino)-4,6-dinitropyridazine-1-oxide (9), 3,5-bis(dimethylamino)-4,6-dinitropyridazine-1-oxide (10), and 3,5-bis((2-hydroxyethyl)amino)-4,6-dinitropyridazine-1-oxide (11). With the aim of increasing the detonation performance, compound 8 was additionally nitrated and 3,5-bis(methylnitramino)-4,6-dinitropyridazine-1-oxide (9) was obtained. These new energetic materials were characterized and identified by multinuclear NMR (H-1, C-13, N-14, N-15) and IR spectroscopy, elemental analysis and mass spectrometry. In addition, their sensitivities toward impact, friction and electrostatic discharge were thoroughly examined. Furthermore, obtained single-crystals of the substances were characterized by low-temperature single-crystal X-ray diffraction.

Interested yet? Read on for other articles about 455-24-3, you can contact me at any time and look forward to more communication. Category: pyridazines.

Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem

 

Chemistry is an experimental science, COA of Formula: C8H5F3O2, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 455-24-3, Name is 4-(Trifluoromethyl)benzoic acid, molecular formula is C8H5F3O2, belongs to pyridazines compound. In a document, author is Huo, Hengrui.

Formal [3+3] Cycloaddition Reactions between Electron-Deficient Cyclopropenes and Hydrazones: A Route to Alkyl 1,4,5,6-Tetrahydropyridazine-3-carboxylates

A formal [3 + 3] cycloaddition reaction between alkyl 2-aroyl-1-chlorocyclopropanecarboxylates 1 and common hydrazones 2 was developed. This process readily proceeded in diastereo- and regioselective fashion and gave alkyl 1,4,5,6-tetrahydropyridazine-3-carboxylates in high yields under mild basic conditions. Treatment of the annulation products with DDQ leads to the formation of functionalized pyridazine-3-carboxylates, analogues of nicotinic acid ester.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 455-24-3, in my other articles. COA of Formula: C8H5F3O2.

Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem