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

• ChemBase ID: 116551
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c1(C(=O)OC)c(OCC2c3cc(c(cc3CCN2)OC)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1OCC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H23NO5/c1-23-18-10-13-8-9-21-16(15(13)11-19(18)24-2)12-26-17-7-5-4-6-14(17)20(22)25-3/h4-7,10-11,16,21H,8-9,12H2,1-3H3
• InChIKey: LIELFRFSVGCDIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methoxy]benzoate
• Synonyms: Methyl 2-[(6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)methoxy]benzoate

Database IDs

• MDL Number: MFCD16653049
• PubChem SID: 162101710
• PubChem CID: 45496491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10499242
• LogD (pH = 7.4): 1.7505323
• Log P: 2.9634342
• Molar Refractivity: 97.7897 cm^3
• Polarizability: 38.144215 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.96074

Product Information

• Purity: 95+%