(1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

• ChemBase ID: 176497
• Molecular Formular: C24H29NO2
• Molecular Mass: 363.49256
• Monoisotopic Mass: 363.21982917
• SMILES: c1(c(c2c(cc1)C[C@@H]1[C@H]3[C@@]2(CCCC3)CCN1C)Oc1ccccc1)OC
• Canonical SMILES: COc1ccc2c(c1Oc1ccccc1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C
• InChI: InChI=1S/C24H29NO2/c1-25-15-14-24-13-7-6-10-19(24)20(25)16-17-11-12-21(26-2)23(22(17)24)27-18-8-4-3-5-9-18/h3-5,8-9,11-12,19-20H,6-7,10,13-16H2,1-2H3/t19-,20+,24+/m0/s1
• InChIKey: FGMSEQUOXWPSMD-DCLXLUIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene
• IUPAC Traditional name: (1R,9R,10R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene
• Synonyms: Deoxytetrahydro-4-O-phenyl-codeine; 3-Methoxy-17-methyl-4-phenoxy-morphinan; 4-Phenoxy Levomethorphan

Database IDs

• CAS Number: 47523-05-7
• PubChem SID: 164232407
• PubChem CID: 18611399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6239765
• LogD (pH = 7.4): 2.9520557
• Log P: 4.9940615
• Molar Refractivity: 108.804 cm^3
• Polarizability: 42.640114 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Yellow Foam

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P318610

Morphinan derivative. Intermediate in the preparation of Levomethorphan (L375850).