Twelve new compounds of acephate (Ace) analogues were synthesized and characterized by (31)P, (13)C, and (1)H NMR and IR spectroscopy. The probable insecticide potential of these compounds as well as 23 previously prepared molecules with a general skeleton of RC(O)-NH-P(O)X1X2 was predicted by PASS software. Docking analysis showed that hydrophobic interaction and hydrogen bonding were created between the functional groups of Ace derivatives and the receptor sites of acetylcholinesterase. PCA-QSAR indicated that the electronic descriptors are dominated in comparison with the structural descriptors. The experimental-QSAR (R(2) = 0.903 and VIF < 2.997) and DFT-QSAR (R(2) = 0.990 and VIF ≤ 10) models clarified that the net charge of functional groups contributes an important function in an inhibition mechanism. Validity and integrity of this model were confirmed by the LOO cross-validation method with q(2) = 0.940 and low residuals between the training and testing sets. The correlation matrix of DFT-QSAR model confirmed the molecular docking results.
X‐ray and neutron diffraction studies of 2‐amino‐5‐chloropyridine, C5H5ClN2, were previously carried out at room temperature [Kvick & Backéus (1974). Acta Cryst. B30, 474–480; Kvick, Thomas & Koetzle (1976). Acta Cryst. B32, 224–231]. This report is a redetermination of the crystal structure at 100 K. As previously observed, molecules form centrosymmetric dimers via two N—H...N hydrogen bonds. In addition, C—H...π interactions are generated from molecules related by c‐glide transformations, which form extended two‐dimensional aggregation in the bc plane.
Mixed diamidophosphoric acid esters [(CH 3 ) 2 N][p-H 3 C-C 6 H 4 -O]P(O)X, where X = NH(CH 3 ) (1), NHCH(CH 3 ) 2 (2), NHC(CH 3 ) 3 (3) and p-H 3 C-C 6 H 4 -NH (4) were synthesized and characterized by 31 P, 31 P{ 1 H}, 13 C, 1 H NMR, and IR spectroscopy and mass spectrometry, and single crystal X-ray diffraction analysis for the compounds 3 and 4.
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