(2R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-phenylethan-1-ol

• ChemBase ID: 806739
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C([C@H](c1ccccc1)[C@@H]1c2cc(c(cc2CCN1)OC)OC)O
• Canonical SMILES: OC[C@@H]([C@H]1NCCc2c1cc(OC)c(c2)OC)c1ccccc1
• InChI: InChI=1S/C19H23NO3/c1-22-17-10-14-8-9-20-19(15(14)11-18(17)23-2)16(12-21)13-6-4-3-5-7-13/h3-7,10-11,16,19-21H,8-9,12H2,1-2H3/t16-,19+/m1/s1
• InChIKey: LWYTYZPLXISSCU-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: (2R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-phenylethanol
• Synonyms: (R)-2-((R)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-2-PHENYL-ETHANOL

Database IDs

• CAS Number: 548443-18-1

CALCULATED PROPERTIES

• Acid pKa: 15.322681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7439105
• LogD (pH = 7.4): 0.7201437
• Log P: 2.298893
• Molar Refractivity: 90.8813 cm^3
• Polarizability: 35.422974 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%