110766-07-9

Upstream product

• 25145-04-4 (Z)-4-trimethylsiloxypent-3-en-2-one 
• 123-54-6 acetylacetone 
• 371-40-4 4-fluoroaniline 

Downstream Products

• 1173187-50-2 C₃₃H₂₃FN₆O₂S 
• 183273-23-6 3-[3-(dimethylamino)prop-2-enoyl]-1-(4-fluorophenyl)pyridazin-4(1H)-one 
• 1609026-16-5 3-cyano-4,6-dimethyl-5-(4'-fluorophenylazo)pyridine-2(1H)-one 

Relevant academic research and scientific papers

X-Ray diffraction study of crystal and molecular structure of acetylacetone azocompound - [C11H11N2O2F 1]

The 3-[4-fluorophenylazopentandion]-2,4 reagent is synthesized based on acetylacetone, and its crystal and molecular structure is studied by X-ray diffraction. It is found that [C11H11N2O 2F] crystals 1 belong to the monoclinic symmetry, C2/c space group. The unit cell parameters of 1 are a = 18.827(3) A, b = 12.839(2) A, c = 26.475(5) A, β = 104.834(2)°. The analysis shows that the reagent is present in the solution as well as in the crystal. A comparative analysis of these three structures with the reported data is carried out.

Quantum-chemical calculations, tautomeric, thermodynamic, spectroscopic and X-ray studies of 3-(4-fluorophenylhydrazone)pentane-2,4-dione

The structural and tautomeric characteristics of 3-(4-fluorophenylhydrazone)pentane-2,4-dione were studied using IR, 1H and 13C NMR spectroscopy, X-ray diffraction analysis and quantum-chemical calculations. Crystallographic data shows that the compound has a hydrazone structure that contains intramolecular H-bonds assisted by resonance, with a N-O distance of 2.5872?A?. The effective atomic charges in the tautomeric forms of the colorant (enol-azo, keto-azo and hydrazone), was calculated using an MO LCAO quantum-chemical method employing the Hu?ckel approximation; the compound was stabilized in the hydrazone form and displayed high reactivity. The thermodynamic functions of the proton dissociation constant of the colorant were determined by potentiometry; the dissociation process was unspontaneous, endothermic and entropically unfavorable. The findings reveal that the colorant has the same structure in both DMSO solution and the solid state.

Aryldiazenyl Radicals from Arylazo Sulfones: Visible Light-Driven Diazenylation of Enol Silyl Ethers

A versatile protocol for the diazenylation of enol silyl ethers under visible light irradiation is presented herein. The reaction is based on the underused reaction of a nitrogen-based radical (the diazenyl radical) with an enol silyl ether. Arylazo sulfones were used as photoactivatable precursors of these diazenyl radicals. The resulting azaderivatives are potentially bioactive compounds as well as starting materials for the synthesis of N-containing heterocycles. (Figure presented.).

Arylazo-3,5-dimethylisoxazoles: Azoheteroarene Photoswitches Exhibiting High Z-Isomer Stability, Solid-State Photochromism, and Reversible Light-Induced Phase Transition

Reversibly photoswitchable phenylazo-3,5-dimethylisoxazole and 37 aryl-substituted derivatives were synthesized. Excellent photoswitching ability of these compounds in solution and the solid state was demonstrated. Through kinetics studies by means of NMR spectroscopy, high Z-isomer stability was demonstrated. Interestingly, the majority of the derivatives showed light-induced contrasting color changes in solution and the solid state. Besides, many of the derivatives exhibit partial phase transition upon UV irradiation. The highlight of this class of photoswitches is the reversible light-induced phase transition between solid and liquid phases in the parent compound, which can be used in patterned crystallization. These results show that this new class of azoheteroarene based photoswitches has opportunities to be useful in various domains.

Structure-Based Rational Design of Novel Inhibitors Against Fructose-1,6-Bisphosphate Aldolase from Candida albicans

Class II fructose-1,6-bisphosphate aldolases (FBA-II) are attractive new targets for the discovery of drugs to combat invasive fungal infection, because they are absent in animals and higher plants. Although several FBA-II inhibitors have been reported, none of these inhibitors exhibit antifungal effect so far. In this study, several novel inhibitors of FBA-II from C. albicans (Ca-FBA-II) with potent antifungal effects were rationally designed by jointly using a specific protocols of molecular docking-based virtual screening, accurate binding-conformation evaluation strategy, synthesis and enzymatic assays. The enzymatic assays reveal that the compounds 3c, 3e-g, 3j and 3k exhibit high inhibitory activity against Ca-FBA-II (IC50 50 value of 2.7 μM. Importantly, the compounds 3f, 3g, and 3l possess not only high inhibitions against Ca-FBA-II, but also moderate antifungal activities against C. glabrata (MIC80 = 4-64 μg/mL). The compounds 3g, 3l, and 3k in combination with fluconazole (8 μg/mL) displayed significantly synergistic antifungal activities (MIC80 0.0625 μg/mL) against resistant Candida strains, which are resistant to azoles drugs. The probable binding modes between 3g and the active site of Ca-FBA-II have been proposed by using the DOX (docking, ONIOM, and XO) strategy. To our knowledge, no FBA-II inhibitors with antifungal activities against wild type and resistant strains from Candida were reported previously. The positive results suggest that the strategy adopted in this study are a promising method for the discovery of novel drugs against azole-resistant fungal pathogens in the future.

Pyridazinone compounds

The present invention provides a compound which has the effect of PDE inhibition, and which is useful as a medicament for preventing or treating schizophrenia or so on. A compound of formula (I0): wherein R1 represents a substituent, R2 represents a hydrogen atom, or a substituent, R3 represents a hydrogen atom, or a substituent, Ring A represents an aromatic ring which can be substituted, and Ring B represents a 5-membered heteroaromatic ring which can be substituted, or a salt thereof.