6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 113376
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C18H21NO3/c1-20-14-6-4-12(5-7-14)18-15-11-17(22-3)16(21-2)10-13(15)8-9-19-18/h4-7,10-11,18-19H,8-9H2,1-3H3
• InChIKey: HMKDPQCXNBOIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD00409941
• PubChem SID: 162098417
• PubChem CID: 2828609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.127859
• LogD (pH = 7.4): 1.8209416
• Log P: 2.8827095
• Molar Refractivity: 86.288 cm^3
• Polarizability: 33.712288 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19374

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds