The Absolute Best Science Experiment for Phthalazine

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Predicting the Genotoxicity of Polycyclic Aromatic Compounds from Molecular Structure with Different Classifiers

Classification models were developed to provide accurate prediction of genotoxicity of 277 polycyclic aromatic compounds (PACs) directly from their molecular structures. Numerical descriptors encoding the topological, geometric, electronic, and polar surface area properties of the compounds were calculated to represent the structural information. Each compound’s genotoxicity was represented with IMAX (maximal SOS induction factor) values measured by the SOS Chromotest in the presence and absence of S9 rat liver homogenate. The compounds’ class identity was determined by a cutoff IMAX value of 1.25-compounds with IMAX > 1.25 in either test were classified as genotoxic, and the ones with IMAX ? 1.25 were nongenotoxic. Several binary classification models were generated to predict genotoxicity: k-nearest neighbor (k-NN), linear discriminant analysis, and probabilistic neural network. The study showed k-NN to provide the highest predictive ability among the three classifiers with a training set classification rate of 93.5%. A consensus model was also developed that incorporated the three classifiers and correctly predicted 81.2% of the 277 compounds. It also provided a higher prediction rate on the genotoxic class than any other single model.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N182 – PubChem

Brief introduction of Phthalazine

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Metal-Free Formal Inverse-Electron-Demand Diels-Alder Reaction of 1,2-Diazines with Ynamides

A highly effective metal-free formal inverse-electron-demand Diels-Alder reaction of 1,2-diazines with ynamides has been developed. This catalytic protocol is more environmentally friendly and allows for the construction of 2-aminonaphthalenes and 2-aminoanthracenes from 1,2-diazines and ynamides in good to high yields with wide diversity and functional group tolerance.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N488 – PubChem

Simple exploration of Phthalazine

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Laser ablation: Preparation of ‘chemically pure’ Ag colloids for surface-enhanced Raman scattering spectroscopy

Chemically pure’ Ag colloids as active surfaces for surface-enhanced Raman scattering (SERS) spectroscopy were prepared by laser ablation of an Ag foil in pure water, in the presence of Cl-anions, and in the presence of an adsorbate. SERS-activity of the ablated colloids was proved using 2,2′-bipyridine [bpy] and phtalazine [pht] as adsorbates. Moreover, a SERS-active Ag colloid/adsorbate system was prepared by laser ablation of Ag foil immersed in an aqueous solution of pht. SERS spectra of phi obtained from this system are identical with those of phi added to Ag colloid ablated in pure water. The possibility of preparing a SERS-active system by laser ablation of Ag in the presence of an adsorbate was thus demonstrated. Furthermore, Ag colloid-bpy films were prepared from the laser ablated colloids and their SERS activity proved by obtaining a good quality SERS spectra of bpy.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N350 – PubChem

Brief introduction of 253-52-1

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Investigations of reactions of selected azaarenes with radicals in water. 2. Chlorine and bromine radicals

The halogen radicals that react with azaarenes are produced by the photooxidation of halogenide anions with hydroxyl and sulfate radicals and exist as complexes of the radical and the respective halogenide anion in the aqueous phase. The main reaction products of the reactions are identified, and in the case of the bromine radicals, the second order rate constants are determined. Oxidation takes place according to the different redox potentials of the two reactants and is especially observed for chlorine radicals. A typical product spectrum comparable with that in reactions with hydroxyl and sulfate radicals has been found. The formation of some oxidation products in reactions of bromine radicals is in contradistinction to the oxidation potentials of the azaarenes and can be understood only by the reaction of their excited states. The halogenation is the main reaction of the azaarenes. Halogenation products of both, the benzene and the pyridine/diazine rings, have been found. The halogenation of the pyridine/diazine ring again requires the reaction of excited states. The majority of derivatives is halogenated in substitution reactions, but in the reaction of benzo[h]quinoline, addition is also observed. The resonance energy per electron is responsible for the change in the halogenation mechanism from substitution to addition.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N66 – PubChem

Brief introduction of Phthalazine

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Comparative study on the interaction of two binuclear Pt (II) complexes with human serum albumin: Spectroscopic and docking simulation assessments

Human serum albumin (HSA) principally tasks as a transport carrier for a vast variety of natural compounds and pharmaceutical drugs. In the present study, two structurally related binuclear Pt (II) complexes containing cis, cis-[Me2Pt (mu-NN) (mu-dppm) PtMe2] (1), and cis, cis-[Me2Pt(mu-NN)(mu dppm) Pt((CH2)4)] (2) in which NN?=?phthalazine and dppm?=?bis (diphenylphosphino) methane were used to investigate their interaction with HSA, using UV?Vis absorption spectroscopy, fluorescence, circular dichroism and molecular dynamic analyses. The spectroscopic results suggest that upon binding to HSA, the binuclear Pt (II) complexes could effectively induce structural alteration of this protein. These complexes can bind to HSA with the binding affinities of the following order: complex 2?>?complex 1. Moreover, the thermodynamic parameters of binding between these complexes and HSA suggested the existence of entropy-driven spontaneous interaction, which mostly dominated with the hydrophobic forces. The ANS fluorescence results also indicated that two binuclear Pt (II) complexes were competing for the binding to the hydrophobic regions on HSA. In addition, competitive displacement assay and docking simulation study revealed that complexes 1 and 2 bind to the drug binding sites II and I on HSA, respectively. Furthermore, complex 2, with the higher binding affinity for HSA, shows more denaturing effect on this protein. Considering the protein structural damages in the pathway of harmful side effects of platinum drugs, complex 1 with the moderate binding affinity and low denaturing effect might be of high significance.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N397 – PubChem

Extended knowledge of Phthalazine

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Surgical Cleavage of Unstrained C(sp3)?C(sp3) Bonds in General Alcohols for Heteroaryl C?H Alkylation and Acylation

We reported herein a predictable and surgical cleavage of carbon-carbon bond in alcohols. A wide range of 1, 2 and 3 alcohols including sugars and steroids without ring strain or steric hindrance were all compatible with this system. Also it offered a green and practical strategy for generation of alkyl/acyl radicals using alcohols as the sources. Besides, the features of visible-light-initiation, catalyst and metal free, excellent selectivity and mild conditions make it valuable and attractive. (Figure presented.).

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Phthalazine – Wikipedia,
Phthalazine | C8H6N476 – PubChem

Top Picks: new discover of Phthalazine

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A ‘push-pull’ tropylium-fused aminoporphyrazine

Crossover Linstead macrocyclization of cycloheptatrienylmaleonitrile and (dimethylamino)-maleonitrile gave access to an unsymmetrical (A3B) porphyrazine bearing six peripheral amino substituents and a fused cycloheptatrienyl ring. Subsequent hydride abstraction gave a tropylium-fused aminoporphyrazine, which contains both strongly electron-donating and withdrawing groups and thus can be labelled as a ‘push-pull’ macrocycle. Detailed structural studies of this novel porphyrazine are described.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N373 – PubChem

Extracurricular laboratory:new discovery of Phthalazine

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Organocatalysis in Inert C-H Bond Functionalization

As two coexisting and fast-growing research fields in modern synthetic chemistry, the merging of organocatalysis and C-H bond functionalization is well foreseeable, and the joint force along this line has been demonstrated to be a powerful approach in making inert C-H bond functionalization more viable, predictable, and selective. In this review, we provide a comprehensive summary of organocatalysis in inert C-H bond functionalization over the past two decades. The review is arranged by types of inert C-H bonds including alkane C-H, arene C-H, and vinyl C-H as well as those activated benzylic C-H, allylic C-H, and C-H bonds alpha to the heteroatom such as nitrogen and oxygen. In each section, the discussion is classified by the explicit organocatalytic mode involved.

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Phthalazine – Wikipedia,
Phthalazine | C8H6N352 – PubChem

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Photoelectrochemical C?H Alkylation of Heteroarenes with Organotrifluoroborates

A photoelectrochemical method for the C?H alkylation of heteroarenes with organotrifluoroborates has been developed. The merger of electrocatalysis and photoredox catalysis provides a chemical oxidant-free approach for the generation and functionalization of alkyl radicals from organotrifluoroborates. A variety of heteroarenes were functionalized using primary, secondary, and tertiary alkyltrifluoroborates with excellent regio- and chemoselectivity.

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Reference£º
Phthalazine – Wikipedia,
Phthalazine | C8H6N492 – PubChem

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Inhibition of Bacterial Dihydrofolate Reductase by 6-Alkyl-2,4-diaminopyrimidines

(¡À)-6-Alkyl-2,4-diaminopyrimidine-based inhibitors of bacterial dihydrofolate reductase (DHFR) have been prepared and evaluated for biological potency against Bacillus anthracis and Staphylococcus aureus. Biological studies revealed attenuated activity relative to earlier structures lacking substitution at C6 of the diaminopyrimidine moiety, though minimum inhibitory concentration (MIC) values are in the 0.125-8mugmL-1 range for both organisms. This effect was rationalized from three- dimensional X-ray structure studies that indicate the presence of a side pocket containing two water molecules adjacent to the main binding pocket. Because of the hydrophobic nature of the substitutions at C6, the main interactions are with protein residues Leu20 and Leu28. These interactions lead to a minor conformational change in the protein, which opens the pocket containing these water molecules such that it becomes continuous with the main binding pocket. These water molecules are reported to play a critical role in the catalytic reaction, highlighting a new area for inhibitor expansion within the limited architectural variation at the catalytic site of bacterial DHFR.

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Reference£º
Phthalazine – Wikipedia,
Phthalazine | C8H6N311 – PubChem