3-Acetyl-6-deoxy-6-fluoronaltrexone

Base Information

• Chemical Name: 3-Acetyl-6-deoxy-6-fluoronaltrexone
• CAS No.: 94696-53-4
• Molecular Formula: C22H26 F N O4
• Molecular Weight: 387.4445432
• DSSTox Substance ID: DTXSID50241567
• Wikidata: Q83125079
• Mol file: 94696-53-4.mol

Synonyms:3-acetyl-6-deoxy-6-fluoronaltrexone;3-acetylcyclofoxy

Chemical Property of 3-Acetyl-6-deoxy-6-fluoronaltrexone

Chemical Property:

• Vapor Pressure: 2.18E-12mmHg at 25°C
• Boiling Point: 537.6°Cat760mmHg
• Flash Point: 278.9°C
• PSA: 59.00000
• Density: 1.39g/cm³
• LogP: 2.45200
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 387.18458647
• Heavy Atom Count: 28
• Complexity: 685

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(CC5)F)O)C=C1
• Isomeric SMILES: CC(=O)OC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](CC5)F)O)C=C1