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

• ChemBase ID: 131002
• Molecular Formular: C18H26BrNO
• Molecular Mass: 352.30914
• Monoisotopic Mass: 351.11977646
• SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1c3cc(cc1)OC.Br
• Canonical SMILES: COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@@H](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/t15-,17+,18+;/m1./s1
• InChIKey: MISZALMBODQYFT-URVXVIKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene hydrobromide
• IUPAC Traditional name: dextromethorphan hydrobromide
• Synonyms: Dextromethorphan hydrobromide; 右美沙芬 氢溴酸盐

Database IDs

• CAS Number: 125-69-9
• EC Number: 204-750-1
• MDL Number: MFCD00269810
• PubChem SID: 162225280
• PubChem CID: 5464025

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

Safety Information

• RTECS: QD0222000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves