4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene hydrobromide

• ChemBase ID: 103910
• Molecular Formular: C18H26BrNO
• Molecular Mass: 352.30914
• Monoisotopic Mass: 351.11977646
• SMILES: Br.COc1cc2c(CC3C4CCCCC24CCN3C)cc1
• Canonical SMILES: COc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C.Br
• InChI: InChI=1S/C18H25NO.BrH/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H
• InChIKey: MISZALMBODQYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene hydrobromide
• IUPAC Traditional name: 4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene hydrobromide
• Synonyms: 3-Methoxy-17-methyl-9α,13α,-14α-morphinan hydrobromide; DEXTROMETHORPHAN

Database IDs

• CAS Number: 125-69-9
• EC Number: 204-750-1
• PubChem SID: 162090888
• PubChem CID: 11957506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.050376788
• LogD (pH = 7.4): 1.0825826
• Log P: 3.4937744
• Molar Refractivity: 82.5632 cm^3
• Polarizability: 32.306057 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QD0222000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02153544

Hydrobromide