54590-59-9

Basic information

• Product Name: glycine - azepan-2-one (1:1)
• CAS NO: 54590-59-9
• Molecular Formula: C₈H₁₆N₂O₃
• Molecular Weight: 188.2242
• Mol File: 54590-59-9.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 272.5°C at 760 mmHg
• Flash Point: 136.7°C
• Vapor Pressure: 0.00607mmHg at 25°C
• CAS DataBase Reference: glycine - azepan-2-one (1:1)(CAS DataBase Reference)
• NIST Chemistry Reference: glycine - azepan-2-one (1:1)(54590-59-9)
• EPA Substance Registry System: glycine - azepan-2-one (1:1)(54590-59-9)

Safety Data

• Hazardous Substances Data: 54590-59-9(Hazardous Substances Data)

Upstream product

• 105-60-2 caprolactam 
• 56-40-6 glycine 

Relevant articles and documents

Synthesis, antimicrobial activity, molecular docking and ADMET study of a caprolactam-glycine cluster

Density functional theory calculations were performed with DFT method using both b3lyp/6-311++G(d,p) and wb97xd/6-311++G(d,p) levels of theory to predict the molecular geometry, to evaluate the molecular electrostatic potential and frontier molecular orbitals of synthesized a new compound: caprolactam-glysine cluster (CL-Gly). Molecular docking study of the CL-Gly was carried out to clarify the interaction and the probable binding modes, between the title compound and DNA. The antibacterial activities of CL-Gly cluster against Gram-positive and Gram-negative bacteria was determined. In silico ADMET study was also performed for predicting pharmacokinetic and toxicity profile of the synthesized cluster which expressed good drug-like behavior and non-toxic nature. It was revealed that the compound has importance in drug discovery process. Communicated by Ramaswamy H. Sarma.