34844-80-9

Basic information

• Product Name: 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE
• Synonyms: 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE;4,5-DIHYDRO-BENZO[F][1,4]OXAZEPIN-3-ONE;4,5-dihydro-1,4-benzoxazepin-3(2H)-one(SALTDATA: FREE);2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one;4,5-Dihydrobenzo[f][1,4]oxazepin-3(2H)-one;4,5-dihydro-1,4-benzoxazepin-3-one
• CAS NO: 34844-80-9
• Molecular Formula: C9H9NO2
• Molecular Weight: 163.18
• Mol File: 34844-80-9.mol
• Article Data: 2

Chemical Properties

• Melting Point: 113-114 °C(Solv: dichloromethane (75-09-2); ethyl ether (60-29-7); ethanol (64-17-5))
• Boiling Point: 396.2°C at 760 mmHg
• Flash Point: 193.4°C
• Appearance: /
• Density: 1.186g/cm³
• Vapor Pressure: 1.74E-06mmHg at 25°C
• Refractive Index: 1.545
• PKA: 14.24±0.20(Predicted)
• CAS DataBase Reference: 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE(CAS DataBase Reference)
• NIST Chemistry Reference: 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE(34844-80-9)
• EPA Substance Registry System: 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE(34844-80-9)

Safety Data

• Hazardous Substances Data: 34844-80-9(Hazardous Substances Data)

Usage

General Description

4,5-Dihydro-1,4-benzoxazepin-3(2H)-one is a chemical compound with a molecular structure containing a benzoxazepin ring system. It is commonly used in research and drug development as a potential pharmaceutical agent. 4,5-DIHYDRO-1,4-BENZOXAZEPIN-3(2H)-ONE has been found to exhibit various biological activities, including anti-inflammatory, antibacterial, and antifungal properties. Additionally, it has been studied for its potential use in the treatment of neurodegenerative diseases and as a possible antipsychotic agent. Its unique structure and diverse range of potential medicinal properties make it a subject of ongoing scientific interest and investigation.

InChI:InChI=1/C9H9NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4H,5-6H2,(H,10,11)

Upstream product

• 34844-79-6 methyl 2-(2-cyanophenoxy)ethanoate 
• 611-20-1 salicylonitrile 
• 92970-91-7 benzo[f][1,4]thiazepine-3,5-dione 
• 618886-56-9 2-chloro-N-(2-hydroxybenzyll)acetamide 

Downstream Products

• 17775-01-8 2.3.4.5-Tetrahydro-benzo[f][1,4]oxazepine 

Relevant articles and documents

Discovery of Benzoazepinequinoline (BAQ) Derivatives as Novel, Potent, Orally Bioavailable Respiratory Syncytial Virus Fusion Inhibitors

A novel benzoazepinequnoline (BAQ) series was discovered as RSV fusion inhibitors. BAQ series originated from compound 2, a hit from similarity-based virtual screening. In SAR exploration, benzoazepine allowed modifications in the head moiety. Benzylic sulfonyl on benzoazepine and 6-Me on quinoline were crucial for good anti-RSV activity. Although the basic amine in the head portion was crucial for anti-RSV activity, the attenuated basicity was required to reduce Vss. Introducing oxetane to the head portion led to discovery of compound 1, which demonstrated single-digit nM anti-RSV activity against different RSV strains, reasonable oral exposure in plasma, and 78-fold higher exposure in lung. Compound 1 also displayed 1 log viral reduction in a female BALB/c mice RSV model by b.i.d. oral dosing at 12.5 mg/kg. A single resistant mutant at L138F in fusion protein proved compound 1 to be a RSV fusion inhibitor.