6-(morpholin-4-yl)-4,4-diphenylheptan-3-one hydrochloride

• ChemBase ID: 176434
• Molecular Formular: C23H30ClNO2
• Molecular Mass: 387.9428
• Monoisotopic Mass: 387.19650689
• SMILES: Cl.C1N(CCOC1)C(CC(C(=O)CC)(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCOCC1)C.Cl
• InChI: InChI=1S/C23H29NO2.ClH/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24;/h4-13,19H,3,14-18H2,1-2H3;1H
• InChIKey: QGUPBYVADAJUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-4,4-diphenylheptan-3-one hydrochloride
• IUPAC Traditional name: phenadoxone hydrochloride
• Synonyms: 6-(N-Morpholino)-4,4-diphenyl-3-heptanone Hydrochloride; 6-Tetrahydrooxazine-4,4-diphenyl-3-heptanone Hydrochloride; CB 11; Hepagin; Heptalgin; Heptalin; Heptazone Hydrochloride; Heptone; Hoechst 10600; Morphodone Hydrochloride; Supralgin; Phenadoxone Hydrochloride

Database IDs

• CAS Number: 545-91-5
• PubChem SID: 164232344
• PubChem CID: 11019

CALCULATED PROPERTIES

• Acid pKa: 18.867655
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.138809
• LogD (pH = 7.4): 4.596342
• Log P: 4.788671
• Molar Refractivity: 106.3434 cm^3
• Polarizability: 41.77383 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P294700

A synthetic opioid analgesic. Controlled Substance.

REFERENCES

• Kuhnert-Brandstaetter, M. et al.: Pharmac. Acta Helv., 50, 360 (1975)