874290-94-5 Usage
General Description
These chemicals are boronic acid pinacol esters, with the first one being 4-[(diethylcarbamoyl)amino]benzeneboronic acid and the second one being 4-(3-diethylureido)benzeneboronic acid. They are both in pinacol ester form and are 98% pure. Boronic acid pinacol esters are important tools in organic synthesis, particularly in Suzuki-Miyaura cross-coupling reactions and other C-C bond forming reactions. They are widely used in the pharmaceutical and agrochemical industries for the synthesis of complex molecules.
Check Digit Verification of cas no
The CAS Registry Mumber 874290-94-5 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 8,7,4,2,9 and 0 respectively; the second part has 2 digits, 9 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 874290-94:
(8*8)+(7*7)+(6*4)+(5*2)+(4*9)+(3*0)+(2*9)+(1*4)=205
205 % 10 = 5
So 874290-94-5 is a valid CAS Registry Number.
InChI:InChI=1/C17H27BN2O3/c1-7-20(8-2)15(21)19-14-11-9-13(10-12-14)18-22-16(3,4)17(5,6)23-18/h9-12H,7-8H2,1-6H3,(H,19,21)
874290-94-5Relevant articles and documents
Synthesis, characterization, crystal structure and DFT study of a new compound 3-(4-(2,4-dimorpholinopyrido[2,3-d]pyrimidin-6-yl)phenyl)-1,1-diethylurea
Dai, Hongyu,Deng, Liyuan,Liao, Wanpeng,Liu, Tong,Wu, Feng,Zhao, Chunshen,Zhou, Zhixu
, (2022/02/25)
In this study, the compound 3-(4-(2,4-dimorpholinopyrido[2,3-d]pyrimidin-6-yl)phenyl)-1,1-diethylurea was prepared. The synthesis of the compound was confirmed using 1H NMR, 13C NMR, HRMS and FT-IR spectroscopies. The crystal structure of the title compound was optimized using by density functional theory (DFT) calculations, and the molecular structure of the crystal was compared with theoretical calculations. The results show that the molecular structure optimized by DFT is essentially identical to the crystal structure determined by X-ray single-crystal diffraction. Additionally, the optimal structure and frontier orbital energy were calculated using DFT.
