6,7-dimethoxy-3,4-dihydroisoquinoline

• ChemBase ID: 236878
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(cc(c(c1)OC)OC)CCN=C2
• Canonical SMILES: COc1cc2C=NCCc2cc1OC
• InChI: InChI=1S/C11H13NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-7H,3-4H2,1-2H3
• InChIKey: NSLJVQUDZCZJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydroisoquinoline
• Synonyms: 6,7-dimethoxy-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 3382-18-1
• MDL Number: MFCD00266748
• PubChem SID: 164292788
• PubChem CID: 30058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5218308
• LogD (pH = 7.4): 1.5836949
• Log P: 1.6466317
• Molar Refractivity: 55.8318 cm^3
• Polarizability: 20.79615 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 202°C
• Hydrophobicity(logP): 1.56

Product Information

• Purity: 95%; 95+%