N,N-dimethyl-5-oxo-4,4-diphenylheptanamine oxide

• ChemBase ID: 172707
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: C(C(=O)C(CC([N+]([O-])(C)C)C)(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC([N+](C)(C)[O-])C
• InChI: InChI=1S/C21H27NO2/c1-5-20(23)21(16-17(2)22(3,4)24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
• InChIKey: JAGZVXZVPUWAKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-oxo-4,4-diphenylheptanamine oxide
• IUPAC Traditional name: N,N-dimethyl-5-oxo-4,4-diphenylheptanamine oxide
• Synonyms: 6-(Dimethyloxidoamino)-4,4-diphenyl-3-heptanone; Methadone Oxide; rac Methadone N-Oxide (90%)

Database IDs

• CAS Number: 33100-61-7
• PubChem SID: 164228617
• PubChem CID: 610077

CALCULATED PROPERTIES

• Acid pKa: 19.179188
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8814821
• LogD (pH = 7.4): 3.8827796
• Log P: 3.8827965
• Molar Refractivity: 99.3138 cm^3
• Polarizability: 38.24182 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M225870

A metabolite of Methadone. Controlled substance.

REFERENCES

• Sullivan, H.R., et al.: J. Pharma. Pharmacol., 25, 1009 (1973)