(1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one hydrochloride

• ChemBase ID: 176120
• Molecular Formular: C18H22ClNO4
• Molecular Mass: 351.82458
• Monoisotopic Mass: 351.12373587
• SMILES: [C@H]12C(=O)CC[C@@]3([C@]41c1c(C[C@@H]3N(CC4)C)ccc(c1O2)OC)O.Cl
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@]4(O)CCC1=O)C.Cl
• InChI: InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16-,17-,18+;/m0./s1
• InChIKey: MUZQPDBAOYKNLO-MUBVVMITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-(^2H₃)methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one hydrochloride
• IUPAC Traditional name: (1S,5S,13R,17S)-17-hydroxy-10-methoxy-4-(^2H₃)methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one hydrochloride
• Synonyms: (5α)-4,5-Epoxy-14-hydroxy-3-methoxy-17-(methyl-d3)morphinan-6-one Hydrochloride; Dihydrone-d3 Hydrochloride; Dihydrooxycodeinone-d3 Hydrochloride; Dinarkon-d3; Endone-d3; Roxicodone-d3; Stupenone-d3; Thecodine-d3 Base; Oxycodone-N-methyl-d3 Hydrochloride

Database IDs

• CAS Number: 145225-02-1
• PubChem SID: 164232030
• PubChem CID: 71751408

CALCULATED PROPERTIES

• Acid pKa: 13.562788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6110451
• LogD (pH = 7.4): 0.16306217
• Log P: 1.0348654
• Molar Refractivity: 84.0418 cm^3
• Polarizability: 33.020885 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 181-1840C

Safety Information

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

DETAILS

Toronto Research Chemicals - O870602

Labelled Oxycodone. Controlled substance (opiate). Analgesic (narcotic).

REFERENCES

• Mendelson, J., et al.: Clin. Pharmacol. Ther., 60, 105 (1996)
• Fudala, P., et al.: N. Engl. J. Med., 349, 949 (1996)
• Alho, H., et al.: Drug Alcohol Depend., 88, 75 (1996)