Category: 2447-79-2

Yan, Zhongzhong published the artcileDesign, synthesis, DFT study and antifungal activity of the derivatives of pyrazolecarboxamide containing thiazole or oxazole ring, Recommanded Product: 2,4-Dichlorobenzamide, the publication is European Journal of Medicinal Chemistry (2018), 170-181, database is CAplus and MEDLINE.

To discover new pyrazolecarboxamide analogs with broad spectrum and high activity, a class of new compounds of pyrazole carboxamide derivatives containing thiazole or oxazole ring I (R¹ = H, 4-Me, 2-Cl, etc.; R² = H, Cl, Me; R³ = Me, Et, i-Pr, cyclopropyl; R⁴ = H, Et, Me, Ph; Z = S, O) was designed by scaffold hopping and bioisosterism, and 36 pyrazole carboxamide derivatives with antifungal activity were synthesized. Those compounds I were evaluated against five phytopathogenic fungi, Gibberella zeae, Phytophythora capsici, Sclerotonia sclerotiorum, Erysiphe graminis and Puccinia sorghi. The results indicated that most of the compounds displayed good fungicidal activities, especially against E. graminis. Theor. calculations were carried out at the B3LYP/6-31G (d, p) level and the full geometry optimization was carried out using the 6-31G (d, p) basis set, and the frontier orbital energy, at. net charges and, mol. docking were discussed, and the structure-activity relationships were also studied.

European Journal of Medicinal Chemistry published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C14H19NO8, Recommanded Product: 2,4-Dichlorobenzamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Yan, Zhongzhong published the artcileDesign, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety, COA of Formula: C7H5Cl2NO, the publication is Bioorganic & Medicinal Chemistry (2019), 27(15), 3218-3228, database is CAplus and MEDLINE.

Diflumetorim is a member of pyrimidinamine fungicides that possess excellent antifungal activities. Nevertheless, as reported that the activity of diflumetorim to corn rust (Puccinia sorghi) was not ideal (EC₅₀ = 53.26 mg/L). Herein, a series of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety were designed based on our previous study and the structural characteristics of diflumetorim, synthesized and bioassayed to discover novel fungicides with excellent antifungal activities. Among these compounds, I gave the optimal fungicidal activity, which resp. offers control effects with EC₅₀ values of 0.93 mg/L against P. sorghi and 1.24 mg/L against E. graminis, significantly superior to com. fungicides diflumetorim, tebuconazole, and flusilazole. Cell cytotoxicity results suggested that compound I has lower toxicities than diflumetorim. Furthermore, DFT calculation indicated that the phenyl-thiazole/oxazole moiety plays an unarguable role in the improvement of activity, which will contribute to designing and developing more potent compounds in the future.

Bioorganic & Medicinal Chemistry published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C4H3Cl2N3, COA of Formula: C7H5Cl2NO.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Oeberg, Tomas published the artcileA QSAR for Baseline Toxicity: Validation, Domain of Application, and Prediction, Synthetic Route of 2447-79-2, the publication is Chemical Research in Toxicology (2004), 17(12), 1630-1637, database is CAplus and MEDLINE.

The interest in modeling and application of structure-activity relationships has steadily increased in recent decades. It is generally acknowledged that these empirical relationships are valid only within the same domain for which they were developed. However, model validation is sometimes neglected, and the application domain is not always well-defined. The purpose of this paper is to outline how validation and domain definition can facilitate the modeling and prediction of baseline toxicity for a large database. A large number of theor. descriptors (867) were generated from two-dimensional mol. structures for compounds present in the U.S. EPA’s Fathead Minnow Database (611) and the Syracuse Research Corporation’s PhysProp Database (25,000+). A quant. structure-activity relationship model was developed for baseline toxicity (narcosis) toward the fathead minnow (Pimephales promelas) using a projection-based regression technique, PLSR (partial least squares regression). The PLSR model was subsequently validated with an external test set. The main factors of variation were related to size/shape and polar interactions. The prediction error was comparable to, or slightly better than, the ECOSAR procedures. A set of 16 805 compounds, drawn from the PhysProp Database, was projected onto the PLSR model. More than 90% (15 597) of the compounds fall within the valid model domain, defined by the residual standard deviation and the leverage. The predicted baseline toxicity indicates an acute hazard for two-thirds of these compounds, classes I-III in the OECD Globally Harmonized Classification System (LC₅₀ ≤100 mg L^-1). Finally, the mode of action assigned in the U.S. EPA Fathead Minnow Database was investigated. Reclassification to narcosis as the mode of action is suggested for 92 compounds, mostly from the groups “unsure” and “mixed”. The present classification into specific modes of action seems to be further strengthened by the findings in this investigation.

Chemical Research in Toxicology published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Synthetic Route of 2447-79-2.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Jart, Aage published the artcileInfrared spectra of carboxylic acid derivatives. VI. Equivalent weight determination. Quantitative aspects of the pressed halide disk technique, Computed Properties of 2447-79-2, the publication is Acta Polytechnica Scandinavica, Chemistry Including Metallurgy Series (1974), 118 pp., database is CAplus.

Ir spectroscopic quant. equivalent weight measurements were made using the C:O band and other absorptions exhibited by the KBr pellets of amides and esters as well on the bands exhibited by the KBr pellets of S-benzylthiouronium salts. The sp. absorptions and intensity variations of 19 p-thiocyanatoanilides, 12 p-thiocyanatophenacyl esters, 12 p-thiocyanato-S-benzylthiouronium salts and 21 p-cyano-S-benzylthiouronium salts were examined The p-cyano-S-benzylthiouronium salts were models for the study of internal standards, the relation between band intensity and the nature of the matrix, and to the interchange between the sample and the KBr, RbBr, CsBr, or TlBr matrixes. A quant. method for the determination of the equivalent weight of carboxylic acids in KBr based on lyophilization with HBr (extinction coefficient measured at 2233 cm-1) was also developed.

Acta Polytechnica Scandinavica, Chemistry Including Metallurgy Series published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Computed Properties of 2447-79-2.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Jart, A. published the artcileInfrared spectra of carboxylic acid derivatives. IV. Amides and hydrazides, HPLC of Formula: 2447-79-2, the publication is Acta Polytech. Scand., Chem. Met. Ser. (1965), 55 pp., database is CAplus.

cf. CA 63, 14654f. The ir spectra of 91 carboxylic acid amides, 6 thioamides, and 11 sulfonamides, as well as 30 carboxylic acid monohydrazides, and 3 sym. dihydrazides are given. The spectra were recorded by means of a Perkin-Elmer grating spectrophotometer, model 421, within the range 550-4000 cm.^-1 by using the KBr disk technique. Some of the amides and hydrazides prepared have not been described previously in the literature. M.ps. are given for all the compounds considered.

Acta Polytech. Scand., Chem. Met. Ser. published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, HPLC of Formula: 2447-79-2.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Ivanciuc, Ovidiu published the artcileSupport vector machines prediction of the mechanism of toxic action from hydrophobicity and experimental toxicity against Pimephales promelas and Tetrahymena pyriformis, Application of 2,4-Dichlorobenzamide, the publication is Internet Electronic Journal of Molecular Design (2004), 3(12), 802-821, database is CAplus.

Motivation: The prediction of the mechanism of action (MOA) using structural descriptors has major applications in selecting the appropriate quant. structure-activity relationships (QSAR) model, to identify chems. with similar toxicity mechanism, and in extrapolating toxic effects between different species and exposure regimes. Method: The SVM (support vector machines) algorithm was recently proposed as an efficient and flexible classification method for various bioinformatics and cheminformatics applications. In this study we have investigated the application of SVM for the classification of 337 organic compounds from eight MOA classes (nonpolar narcosis, polar narcosis, ester narcosis, amine narcosis, weak acid respiratory uncoupling, electrophilicity, proelectrophilicity, and nucleophilicity). The MOA classification was based on three indexes, namely: log K_ow, the octanol-water partition coefficient; log 1/IGC₅₀, the 50% inhibitory growth concentration against Tetrahymena pyriformis; log 1/LC₅₀, the 50% lethal concentration against Pimephales promelas. The prediction power of each SVM model was evaluated with a leave – 5/% – out cross – validation procedure. Results: In order to find classification models with good predictive power, we have investigated a large number of SVM models obtained with the dot, polynomial, radial basis function, neural, and anova kernels. The MOA classification performances of SVM models depend strongly on the kernel type and various parameters that control the kernel shape. The discrimination between nonpolar narcotic compounds and the other chems. can be obtained with radial and anova SVM models, with a prediction accuracy of 0.80. The separation of less reactive compounds (polar, ester, and amine narcotics) from more reactive compounds (electrophiles, proelectrophiles, and nucleophiles) is obtained with a slightly higher error (prediction accuracy 0.71, obtained with radial SVM models). Conclusions: SVM models that use as input parameters hydrophobicity and exptl. toxicity against Pimephales promelas and Tetrahymena pyriformis represent an effective MOA classification method for a large diversity of organic compounds This approach can be used to predict the aquatic toxicity mechanism and to select the appropriate QSAR model for new chem. compounds

Internet Electronic Journal of Molecular Design published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Application of 2,4-Dichlorobenzamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Zhang, Min published the artcileSynthesis and bioactivities of novel pyrazole amides carrying oxazole moiety, Application In Synthesis of 2447-79-2, the publication is Youji Huaxue (2020), 40(6), 1772-1778, database is CAplus.

In order to find new pyrazole amides with wonderful bioactivities, a series of novel pyrazole amide derivatives were synthesized by introducing substituted oxazole ring into the C-5 position of pyrazole skeleton based on the lead chlorantraniliprole. The aimed compounds were structurally characterized through ¹H NMR, ¹³C NMR and elemental anal. The preliminary bioassay results exhibited that all the title compounds displayed more than 90% insecticidal activities against Mythimna separata (Walker) at 500μg/mL. At the dosage of 100μg/mL, five compounds possessed 90%∼100% insecticidal activities against Mythimna separata (Walker), and three compounds exhibited insecticidal property against Aphis craccivora with 90%∼100%. Addnl., at the dosage of 500μg/mL, two compounds possessed insecticidal activity against Tetranychus cinnabarinus with 80%∼100%.

Youji Huaxue published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H8BBrO3, Application In Synthesis of 2447-79-2.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Dai, Hong published the artcileSynthesis and biological activity of 1-{4-[(2-cyanoimino-1,3-thiazolidine-3-yl)methyl]thiazol-2-yl}-3-aroyl ureas, Safety of 2,4-Dichlorobenzamide, the publication is Youji Huaxue (2013), 33(7), 1568-1572, database is CAplus.

In search of novel thiazole derivatives with potent biol. activities, a series of new thiazole compounds I (R = 4-Me, 4-Et, 3-F, 4-F, 2-Cl, 4-Cl, 4-Br, 2,4-Cl₂, 3,4-Cl₂) containing acyl urea moiety were synthesized by the condensation of 2-cyanoimino-3-(2-aminothiazol-4-ylmethyl)thiazolidine with various arylacylisocyanates. The structures of the target compounds were determined by ¹H NMR, MS and elemental anal. The structures of I (R = 4-Me, 2-Cl, 2,4-Cl₂) were further characterized by ¹³C NMR spectra. The bioassay data indicated that some of the title compounds showed fungicidal activities to some extent at the concentration of 50 μg/mL. For example, compound I (R = 4-F)displayed 65.3% inhibition rate against Gibberella zeae, compound I (R = 4-Cl) exhibited 67.3% inhibition rate against Cercospora arachidicola, and compound I (R = 4-Br) showed 56.1% inhibition rate against Physalospora piricola.

Youji Huaxue published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Safety of 2,4-Dichlorobenzamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Shen, Lan published the artcileSynthesis and structure-activity relationships of thiadiazole-derivatives as potent and orally active peroxisome proliferator-activated receptors α/δ dual agonists, Recommanded Product: 2,4-Dichlorobenzamide, the publication is Bioorganic & Medicinal Chemistry (2008), 16(6), 3321-3341, database is CAplus and MEDLINE.

Replacement of the methyl-thiazole moiety of GW501516 (a PPARδ selective agonist) with [1,2,4]thiadiazole gave compound 21 (I) which unexpectedly displayed submicromolar potency as a partial agonist at PPARα in addition to the high potency at PPARδ. A structure-activity relationships study of 21 resulted in the identification of 40 as a potent and selective PPARα/δ dual agonist. Compound 40 and its close analogs represent a new series of PPARα/δ dual agonists. The high potency, high selectivity, significant gene induction, excellent PK profiles, low P 450 inhibition or induction, and good in vivo efficacy in four animal models support 40 being selected as a pre-clin. study candidate, and may render 40 as a valuable pharmacol. tool in elucidating the complex roles of PPARα/δ dual agonists, and the potential usage for the treatment of metabolic syndrome.

Bioorganic & Medicinal Chemistry published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C30H32ClN7O2, Recommanded Product: 2,4-Dichlorobenzamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics

Qian, Xuhong published the artcileSyntheses and insecticidal activities of novel 2,5-disubstituted-1,3,4-oxadiazoles, Application of 2,4-Dichlorobenzamide, the publication is Journal of Chemical Technology & Biotechnology (1996), 67(2), 124-130, database is CAplus.

A series of sym. and asym. 2,5-disubstituted-1,3,4-oxadiazoles were prepared Thus, title compound I (preparation given) gave 91% kill of Drosophila melanogaster eggs at 100 ppm. Insecticidal activities of title compounds against Drosophila melanogaster were recorded and anal. of structure-activity relationships showed that the HOMO energy (E_H) was the main factor affecting bioactivity.

Journal of Chemical Technology & Biotechnology published new progress about 2447-79-2. 2447-79-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Benzene,Amide, name is 2,4-Dichlorobenzamide, and the molecular formula is C7H5Cl2NO, Application of 2,4-Dichlorobenzamide.

Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics