5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 274623
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: c1(c(c(cc2c1CCNC2)OC)OC)Br
• Canonical SMILES: COc1cc2CNCCc2c(c1OC)Br
• InChI: InChI=1S/C11H14BrNO2/c1-14-9-5-7-6-13-4-3-8(7)10(12)11(9)15-2/h5,13H,3-4,6H2,1-2H3
• InChIKey: VTDGZPKGEUXCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-bromo-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD18838913
• PubChem SID: 164330533
• PubChem CID: 54593285

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.014439
• LogD (pH = 7.4): 0.4550772
• Log P: 2.0248933
• Molar Refractivity: 63.1648 cm^3
• Polarizability: 24.41594 Å^3
• Polar Surface Area: 30.49 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%