benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

• ChemBase ID: 812658
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(cc2c(cc1OC)CC(NC2)C(=O)OCc1ccccc1)OC
• Canonical SMILES: COc1cc2CC(NCc2cc1OC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-22-17-9-14-8-16(20-11-15(14)10-18(17)23-2)19(21)24-12-13-6-4-3-5-7-13/h3-7,9-10,16,20H,8,11-12H2,1-2H3
• InChIKey: BKYMGLDEHRTSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• IUPAC Traditional name: benzyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Synonyms: BENZYL 6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLATE

Database IDs

• CAS Number: 82586-59-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6021874
• LogD (pH = 7.4): 2.812973
• Log P: 2.8164475
• Molar Refractivity: 90.7536 cm^3
• Polarizability: 35.717716 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%