methyl 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate

• ChemBase ID: 113591
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12cc(c(cc1CCNC2COc1ccc(C(=O)OC)cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H23NO5/c1-23-18-10-14-8-9-21-17(16(14)11-19(18)24-2)12-26-15-6-4-13(5-7-15)20(22)25-3/h4-7,10-11,17,21H,8-9,12H2,1-3H3
• InChIKey: CJOVVVGWWPLTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
• Synonyms: 4-(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethoxy)-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD04440705
• PubChem SID: 162098436
• PubChem CID: 2770928

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.086238585
• LogD (pH = 7.4): 1.7202314
• Log P: 2.9634342
• Molar Refractivity: 97.7897 cm^3
• Polarizability: 38.141468 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.96274

Product Information

• Purity: 95+%