Imidazoles-derivatives

Novel Computational Approach by Combining Machine Learning with Molecular Thermodynamics for Predicting Drug Solubility in Solvents was written by Ge, Kai;Ji, Yuanhui. And the article was included in Industrial & Engineering Chemistry Research in 2021.SDS of cas: 145040-37-5 This article mentions the following:

In this work, a novel strategy that combined mol. thermodn. and machine learning was proposed to accurately predict the solubility of drugs in various solvents. The strategy was based on 16 mol. descriptors representing drug-drug interactions and drug-solvent interactions including phys. parameters, pure perturbed-chain statistical associating fluid theory (PC-SAFT) parameters of drugs and solvents, and mixing rules. These mol. descriptors were inputted into five machine learning algorithms [multiple linear regression (MLR), artificial neural network (ANN), random forest (RF), extremely randomized trees (ET), and support vector machine (SVM)] to train the predictive model. A single-hidden-layer neural network was finally determined as the predictive model for predicting the solubility of drugs in various solvents. The drug solubility in the generalization evaluation set has also been successfully predicted, which indicates the good prediction performance of the model. Three directions for improving the model were summarized as adding mol. descriptors of drug-solvent interactions in the water system and drug-drug interactions in the organic solvent system and expanding the dataset to adequately obtain the features of multiple drugs. These findings show that the proposed model has the capability of solubility prediction, which is expected to provide important information for drug development and drug solvent screening. In the experiment, the researchers used many compounds, for example, 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5SDS of cas: 145040-37-5).

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl 1-((2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carboxylate (cas: 145040-37-5) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.SDS of cas: 145040-37-5

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Optimised chemical synthesis of 5-substituted UDP-sugars and their evaluation as glycosyltransferase inhibitors was written by Tedaldi, Lauren M.;Pierce, Michael;Wagner, Gerd K.. And the article was included in Carbohydrate Research in 2012.Computed Properties of C4H7ClN2 This article mentions the following:

We have investigated the applicability of different chem. methods for pyrophosphate bond formation to the synthesis of 5-substituted UDP-galactose and UDP-N-acetylglucosamine derivatives The use of phosphoromorpholidate chem., in conjunction with N-methylimidazolium chloride as the promoter, was identified as the most reliable synthetic protocol for the preparation of these non-natural sugar-nucleotides. Under these conditions, the primary synthetic targets 5-iodo UDP-galactose and 5-iodo UDP-N-acetylglucosamine were consistently obtained in isolated yields of 40-43%. Both 5-iodo UDP-sugars were used successfully as substrates in the Suzuki-Miyaura cross-coupling with 5-formylthien-2-ylboronic acid under aqueous conditions. Importantly, 5-iodo UDP-GlcNAc and 5-(5-formylthien-2-yl) UDP-GlcNAc showed moderate inhibitory activity against the GlcNAc transferase GnT-V, providing the first examples for the inhibition of a GlcNAc transferase by a base-modified donor analog. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3Computed Properties of C4H7ClN2).

1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3) belongs to imidazole derivatives. Imidazole is a heterocyclic compound with a five-membered planar ring. It is amphoteric and highly polar. Imidazole is incorporated into many important biological compounds. The most pervasive is the amino acid histidine, which has an imidazole side-chain. Histidine is present in many proteins and enzymes, e.g. by binding metal cofactors, as seen in hemoglobin.Computed Properties of C4H7ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Spherical activated carbon modified by polymerized ionic liquid for the removal of ibuprofen from water was written by Xu, Xiao;An, Xiaoning. And the article was included in Journal of Chemical Technology and Biotechnology in 2016.Electric Literature of C9H15F6N2P This article mentions the following:

BACKGROUND: The adsorption capacity of activated carbon has been found to improve through modification with ionic liquids However, ionic liquids tend to sep. from the activated carbon when exposed to water even for a relatively short period. RESULTS: Characterization of spherical activated carbon (SAC) modified with poly(1-vinyl-3-butylimidazolium hexafluorophosphate) (PIL) showed that 1-vinyl-3-butylimidazolium hexafluorophosphate (IL) was adsorbed and polymerized on SAC. Stability studies of PIL-SAC in water demonstrated that it was more stable against IL desorption in water than the non-polymerized IL-SAC. The adsorption data showed that the modification improved the adsorption capacity of SAC at least 2-fold. The results also indicated that although the pH and ionic strength of the solution played a significant role in the adsorption process, there was no significant influence on the adsorption capacity. Moreover, PIL-SAC could be reused at least five times with only minor losses in its adsorption capacity. CONCLUSION : The activated carbon modified with PIL produces a remarkable increase in the ibuprofen adsorption capacity and strongly decreases undesirable desorption of ionic liquids In the experiment, the researchers used many compounds, for example, 1-Butyl-3-vinyl-1H-imidazol-3-ium hexafluorophosphate(V) (cas: 915358-85-9Electric Literature of C9H15F6N2P).

1-Butyl-3-vinyl-1H-imidazol-3-ium hexafluorophosphate(V) (cas: 915358-85-9) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. The pharmacophore of imidazole exists in bioactive compounds including amino acids, plant growth regulators and therapeutic agents.n increase of the alkyl chain length of the alcohols. Electric Literature of C9H15F6N2P

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

A new approach to sepiolite dispersion by treatment with ionic liquids was written by de Lima, Juliana A.;Camilo, Fernanda F.;Faez, Roselena;Cruz, Sandra A.. And the article was included in Applied Clay Science in 2017.Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide This article mentions the following:

The possibility of sepiolite disaggregation is a challenge to enhance significantly its performance and extend its application. In this direction, this work introduces the treatment of sepiolite (Sep) with three different ionic liquid (IL). The used ionic liquids were 1-methyl-3-butylimidazolium bis(trifluoromethanesulfonyl) imide (BMImTf₂N), 1-methyl-3-octylimidazolium bis(trifluoromethanesulfonyl) imide (OMImTf₂N) and 1-methyl-3- dodecylimidazolium bis(trifluoromethanesulfonyl) imide (DMImTf₂N). The influence on structural, thermal properties and morphol. in Sep treated with IL were evaluated using Fourier transform IR (FTIR) spectroscopy, X-ray diffraction (XRD), thermogravimetric anal. (TG), field emission SEM (FESEM), transmission electron microscopy (TEM), N₂ sorption measurements, ²⁹Si NMR (²⁹Si NMR) and zeta potential. Sepiolite structure was preserved for all the samples treated with ionic liquids FTIR and XRD results show that BMImTf₂N substitutes water mols. coordinated to Mg⁺² more efficiently. Thermogravimetric anal. indicated that the interaction between Sep and IL delayed the release of water. From these data, it was also possible to confirm the presence of 5 mass% of IL in all samples. FESEM and TEM images demonstrated more disaggregated Sep fibers with IL, especially the samples treated with BMImTf₂N. This fact is attributed to the immobilization of ionic liquid on Sep tunnels, which is coherent with ²⁹Si NMR analyses. The potential applications of these modified sepiolites are as reinforcing agent for polymers, template for nanostructured materials and support for catalysts. In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Safety of 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Determination of the preferred tautomeric form of 4-nitrohistidine was written by Pedoroso, Enrique;Grandas, Anna;Dolors Ludevid, Maria;Giralt, Ernest. And the article was included in Journal of Heterocyclic Chemistry in 1986.Application In Synthesis of 1-Methyl-4-nitroimidazole This article mentions the following:

N^α-Acetyl-4-nitrohistidine Me ester (I) was methylated with CH₂N₂ to give 33% N³-Me derivative II, whereas I was methylated with MeI/KOH in MeOH to give a mixture of 17% II and 11% N¹-Me derivative III. Spectrophotometric pKa determinations of II and III were used to determine the position of the tautomeric equilibrium of I. The N¹-H tautomer is the predominant form with an equilibrium constant K_T of 48. This is supported by the ¹H and ¹³C NMR chem. shifts of the imidazole ring atoms and their changes from neutral to acidic media. In the experiment, the researchers used many compounds, for example, 1-Methyl-4-nitroimidazole (cas: 3034-41-1Application In Synthesis of 1-Methyl-4-nitroimidazole).

1-Methyl-4-nitroimidazole (cas: 3034-41-1) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. Imidazole also acts as a microtubule destabilizing agents and inhibits topoisomerase and Cytochrome P450 Family 26 Subfamily A Member 1 (CYP26A1) enzymes.Application In Synthesis of 1-Methyl-4-nitroimidazole

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Pathways of the Chemical Reaction of Carbon Dioxide with Ionic Liquids and Amines in Ionic Liquid Solution was written by Kortunov, Pavel V.;Baugh, Lisa Saunders;Siskin, Michael. And the article was included in Energy & Fuels in 2015.Synthetic Route of C4H7ClN2 This article mentions the following:

This paper focuses specifically on certain ionic liquids that are capable of acting as chemisorbents for CO₂ at ambient pressure and temperature This low-pressure approach based on chem. reactivity is more effective than traditional phys. absorption/solubility approaches for CO₂ capture in ionic liquids for higher pressure carbon capture. We describe a class of imidazolium ionic liquids bearing a relatively acidic hydrogen atom at C-2, which upon initial abstraction develops a nucleophilic carbon atom that is carboxylated by CO₂. Basicity of the anion plays a role in the ability to remove the acidic hydrogen to generate the nucleophilic carbon. The yield of carboxylated ionic liquid is not affected by non-aqueous co-solvents but changes as a function of the CO₂ partial pressure, solution temperature, and presence of H₂O in solution CO₂ chemisorption by ionic liquids is particularly efficient in the presence of a non-nucleophilic nitrogenous base that serves to promote ionic liquid carboxylation and stabilize the carboxylic acid product as a salt. Selected ionic liquids are able to stabilize the formation of amine carbamic acids in the ionic liquid solution In this case, each amine captures up to 1 CO₂ mol., which is beneficial for the overall CO₂ capacity in the solution Carboxylation of the ionic liquids themselves is lower because the basic anion of the ionic liquid also stabilizes N-carboxylated products. In-situ ¹³C and ¹H NMR spectroscopy using a built-in micro reactor was used to provide real-time insights on CO₂-ionic liquid and CO₂-amine reaction pathways and product speciation under various conditions. In the experiment, the researchers used many compounds, for example, 1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3Synthetic Route of C4H7ClN2).

1-Methyl-1H-imidazol-3-ium chloride (cas: 35487-17-3) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Synthetic Route of C4H7ClN2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Surface structures of binary mixture of ionic liquids was written by Nakajima, Kaoru;Nakanishi, Shunto;Lisal, Martin;Kimura, Kenji. And the article was included in Journal of Molecular Liquids in 2017.Synthetic Route of C18H31F6N3O4S2 This article mentions the following:

Surfaces of 11 equimolar mixtures of ionic liquids (ILs) consisting of 1-alkyl-3-methylimidazolium cations (from [C₂C₁Im] to [C₁₂C₁Im]) with anions (Cl, [BF₄], [TfO], [PF₆], [Tf₂N]) were observed using high-resolution Rutherford backscattering spectroscopy (HRBS). The elemental depth profiles of these IL mixtures were derived from the observed HRBS spectra through spectrum modeling. By comparing the observed depth profiles with those of pure ILs, the surface mole fractions of constituent ILs were estimated We found a general tendency that larger IL is enriched at the surface. The observed surface enrichment can be reasonably well reproduced by a simple thermodn. calculation based on the Sprow-Prausnitz equation. A slight deviation from the calculated result was ascribed to the nonideal behavior of the IL mixtures, which was neglected in the calculation In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Synthetic Route of C18H31F6N3O4S2).

3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Synthetic Route of C18H31F6N3O4S2

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Fine tuning Exo2, a small molecule inhibitor of secretion and retrograde trafficking pathways in mammalian cells was written by Guetzoyan, Lucie J.;Spooner, Robert A.;Boal, Frederic;Stephens, David J.;Lord, J. Michael;Roberts, Lynne M.;Clarkson, Guy J.. And the article was included in Molecular BioSystems in 2010.Product Details of 58442-17-4 This article mentions the following:

The small mol. 4-hydroxy-3-methoxybenzaldehyde (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazone (Exo2) stimulates morphol. changes at the mammalian Golgi and trans-Golgi network that are virtually indistinguishable from those induced by brefeldin A. Both brefeldin A and Exo2 protect cells from intoxication by Shiga(-like) toxins by acting on other targets that operate at the early endosome, but do so at the cost of high toxicity to target cells. The advantage of Exo2 is that it is much more amenable to chem. modification and here we report a range of Exo2 analogs produced by modifying the tetrahydrobenzothienopyrimidine core, the vanillin moiety and the hydrazone bond that links these two. These compounds were examined for the morphol. changes they stimulated at the Golgi stack, the trans-Golgi network and the transferrin receptor-pos. early endosomes and this activity correlated with their inherent toxicity towards the protein manufacturing ability of the cell and their protective effect against toxin challenge. We have developed derivatives that can sep. organelle morphol., target specificity, innate toxicity and toxin protection. Our results provide unique compounds with low toxicity and enhanced specificity to unpick the complexity of membrane trafficking networks. In the experiment, the researchers used many compounds, for example, 1H-Benzimidazole-5-carbaldehyde (cas: 58442-17-4Product Details of 58442-17-4).

1H-Benzimidazole-5-carbaldehyde (cas: 58442-17-4) belongs to imidazole derivatives. The solubility of imidazoles in ethers is lower than that in alcohols and decreases with increasing chain length of the ethers . In contrast, the solubility of benzimidazoles in alcohols (C3–C6) is higher than in water and generally decreases with a Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Product Details of 58442-17-4

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

The preparation and properties of partially protected 4-amino-1-methylimidazole-2-carboxylic acids to be used as intermediates in the synthesis of analogs of distamycin A was written by Grehn, Leif;Ding, Lu;Ragnarsson, Ulf. And the article was included in Acta Chemica Scandinavica in 1990.Name: Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate This article mentions the following:

Partially protected 4-amino-1-methylimidazole-2-carboxylic acid derivatives I (R = H, R¹ = Et; R = CO₂CMe₃, R¹ = H, CH₂Ph; R = CHO, R¹ = H) have been prepared by a convenient route from the nitro analog. I should serve as suitable precursors for the synthesis of oligoamides related to distamycin A. In addition, several intermediates and side-products have been characterized. In the experiment, the researchers used many compounds, for example, Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate (cas: 109012-23-9Name: Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate).

Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate (cas: 109012-23-9) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Name: Ethyl 1-methyl-4-nitro-1H-imidazole-2-carboxylate

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem

Lanthanoid-Based Ionic Liquids Incorporating the Dicyanonitrosomethanide Anion was written by Chesman, Anthony S. R.;Yang, Mei;Spiccia, Nicolas D.;Deacon, Glen B.;Batten, Stuart R.;Mudring, Anja-Verena. And the article was included in Chemistry – A European Journal in 2012.Reference of 92507-97-6 This article mentions the following:

A series of low-melting-point salts with hexakisdicyanonitrosomethanidolanthanoidate anions has been synthesized and characterized: (C₂mim)₃[Ln(dcnm)₆] (1 Ln; 1 Ln=1 La, 1 Ce, 1 Pr, 1 Nd), (C₂C₁mim)₃[Pr(dcnm)₆] (2 Pr), (C₄C₁pyr)₃[Ce(dcnm)₆] (3 Ce), (N₁₁₁₄)₃[Ln(dcnm)₆] (4 Ln; 4 Ln=4 La, 4 Ce, 4 Pr, 4 Nd, 4 Sm, 4 Gd), and (N_1112OH)₃[Ce(dcnm)₆] (5 Ce) (C₂mim=1-ethyl-3-methylimidazolium, C₂C₁mim=1-ethyl-2,3-dimethylimidazolium, C₄C₁py=N-butyl-4-methylpyridinium, N₁₁₁₄=butyltrimethylammonium, N_1112OH=2-(hydroxyethyl)trimethylammonium=choline). X-ray crystallog. was used to determine the structures of complexes 1 La, 2 Pr, and 5 Ce, all of which contain [Ln(dcnm)₆]^3- ions. Complexes 1 Ln and 2 Pr were all ionic liquids (ILs), with complex 3 Ce melting at 38.1 °C, the lowest m.p. of any known complex containing the [Ln(dcnm)₆]^3- trianion. The ammonium-based cations proved to be less suitable for forming ILs, with complexes 4 Sm and 4 Gd being the only salts with the N₁₁₁₄ cation to have m.ps. below 100 °C. The choline-containing complex 5 Ce did not melt up to 160 °C, with the increase in m.p. possibly being due to extensive hydrogen bonding, which could be inferred from the crystal structure of the complex. In the experiment, the researchers used many compounds, for example, 1-ethyl-2,3-dimethylimidazolium chloride (cas: 92507-97-6Reference of 92507-97-6).

1-ethyl-2,3-dimethylimidazolium chloride (cas: 92507-97-6) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Reference of 92507-97-6

Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem