4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol

• ChemBase ID: 182475
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: c12[C@H](N(CCc1cc(c(c2)OC)OC)C)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
• InChIKey: ZBKFZIUKXTWQTP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol
• IUPAC Traditional name: armepavine

Database IDs

• PubChem SID: 164238385
• PubChem CID: 442169

CALCULATED PROPERTIES

• Acid pKa: 10.22791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6370216
• LogD (pH = 7.4): 2.4034595
• Log P: 3.2918153
• Molar Refractivity: 91.8554 cm^3
• Polarizability: 35.40884 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds