Cocaine N-Oxide

Base Information

• Chemical Name: Cocaine N-Oxide
• CAS No.: 72182-46-8
• Molecular Formula: C17H21NO5
• Molecular Weight: 319.3523
• European Community (EC) Number: 804-100-2
• DSSTox Substance ID: DTXSID90992900
• Nikkaji Number: J1.066.254K
• Mol file: 72182-46-8.mol

Synonyms:72182-46-8;DTXSID90992900;8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-,methyl ester, 8-oxide, (1R,2R,3S,5S)-;Methyl 3-(benzoyloxy)-8-methyl-8-oxo-8lambda~5~-azabicyclo[3.2.1]octane-2-carboxylate

Chemical Property of Cocaine N-Oxide

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: 4.49±0.60(Predicted)
• Flash Point: °C
• PSA: 82.03000
• Density: g/cm³
• LogP: 1.83910
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 319.14197277
• Heavy Atom Count: 23
• Complexity: 476

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1(C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-]
• Isomeric SMILES: C[N+]1([C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC)[O-]
• Uses: A thermally labile metabolite of Cocaine (C633500). Controlled Substance.