874290-95-6

Basic information

• Product Name: 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97
• Synonyms: 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97;4-(PYRROLIDINYLCARBONYLAMINO)PHENYLBORONIC ACID, PINACOL ESTER;4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER;N-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]PYRROLIDINE-1-CARBOXAMIDE;4-[(Pyrrolidin-1-ylcarbonyl)amino]benzeneboronic acid, pinacol ester 97%;4-(1-PyrrolidinylcarbonylaMino)benzeneboronic acid pinacol ester, 97%;1-PyrrolidinecarboxaMide, N-[4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl]-;Pyrrolidine-1-carboxylic acid [4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-aMide
• CAS NO: 874290-95-6
• Molecular Formula: C17H25BN2O3
• Molecular Weight: 316.203
• Product Categories: blocks;BoronicAcids
• Mol File: 874290-95-6.mol
• Article Data: 1

Chemical Properties

• Melting Point: 243-245
• Boiling Point: 492.4 °C at 760 mmHg
• Flash Point: 251.6 °C
• Appearance: /
• Density: 1.13 g/cm³
• Vapor Pressure: 7.7E-10mmHg at 25°C
• Refractive Index: 1.546
• Storage Temp.: Keep Cold
• CAS DataBase Reference: 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97(CAS DataBase Reference)
• NIST Chemistry Reference: 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97(874290-95-6)
• EPA Substance Registry System: 4-[(PYRROLIDIN-1-YLCARBONYL)AMINO]BENZENEBORONIC ACID, PINACOL ESTER 97(874290-95-6)

Safety Data

• Hazard Codes: Xi
• Hazardous Substances Data: 874290-95-6(Hazardous Substances Data)

Usage

General Description

4-[(Pyrrolidin-1-ylcarbonyl)amino]benzenboronic acid, pinacol ester 97 is a chemical compound used in pharmaceutical research and development. It is a boronic acid derivative with a pinacol ester functional group, which makes it valuable for its ability to interact with biological systems. The compound is also used as a building block in organic synthesis, particularly in the creation of new drugs and biologically active molecules. It is considered to be of high purity, with a 97% grade, making it suitable for use in various scientific and industrial applications.

InChI:InChI=1/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)13-7-9-14(10-8-13)19-15(21)20-11-5-6-12-20/h7-10H,5-6,11-12H2,1-4H3,(H,19,21)

Upstream product

• 123-75-1 pyrrolidine 
• 32315-10-9 bis(trichloromethyl) carbonate 
• 214360-73-3 4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)aniline 
• 171364-83-3 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene 

Relevant articles and documents

Synthesis, crystal structure and DFT study of a novel compound N-(4-(2,4-dimorpholinopyrido[2,3-d]pyrimidin-6-yl)phenyl)pyrrolidine-1-carboxamide

In this paper, the compound N-(4-(2,4-dimorpholinopyrido[2,3-d]pyrimidin-6-yl)phenyl) pyrrolidine-1-carboxamide was synthesized and characterized using 13C NMR, 1H NMR, FT-IR and MS as well as by a single crystal X-ray structural analysis. Additionally, the structure of the single crystal was confirmed using X-ray diffraction. The packing of the molecules in the solid state is dominated by hydrogen bonds. The optimized structure of the compound was computed via DFT using the B3LYP functional with the 6-311G(2d, p) as basis set and compared with that determined using X-ray diffraction. The results show that the crystal structure confirmed using X-ray diffraction is consistent with the molecular structure optimized using DFT. In addition, the anti-proliferative activity of the title compound on A375 cells was studied, and the inhibition rate at a concentration of 5 μM was 12.89%. Furthermore, molecular docking was performed to analyze the binding mode of the title compound with PI3Kγ.