7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinoline

• ChemBase ID: 288624
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: COc1cc2c(C=NCC2)cc1OCc1ccccc1
• Canonical SMILES: COc1cc2CCN=Cc2cc1OCc1ccccc1
• InChI: InChI=1S/C17H17NO2/c1-19-16-9-14-7-8-18-11-15(14)10-17(16)20-12-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: KPCZWMYFJQPPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinoline
• Synonyms: 7-Benzyloxy-6-methoxy-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 15357-92-3
• PubChem SID: 180674155
• PubChem CID: 10890846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1495855
• LogD (pH = 7.4): 3.2925572
• Log P: 3.3711047
• Molar Refractivity: 80.4444 cm^3
• Polarizability: 30.394749 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%