4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol

• ChemBase ID: 165796
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)O)OC
• Canonical SMILES: COc1cc2c(nccc2cc1OC)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
• InChIKey: NKHOXTRNHKKYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol
• Synonyms: 4-[(6,7-Dimethoxy-1-isoquinolinyl)methyl]-2-methoxyphenol; α-6,7-dimethoxy-1-isoquinolylcreosol; 1-(3-Methoxy-4-hydroxybenzyl)-6,7-dimethoxyisoquinoline; 4'-Desmethylpapaverine; NSC 273753; 4'-Demethyl Papaverine

Database IDs

• CAS Number: 18813-60-0
• PubChem SID: 162259929
• PubChem CID: 100248

CALCULATED PROPERTIES

• Acid pKa: 9.974899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3435106
• LogD (pH = 7.4): 2.9156713
• Log P: 2.934181
• Molar Refractivity: 91.0352 cm^3
• Polarizability: 36.45012 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231195

A metabolite of Papaverine (P190500).

REFERENCES

• Wilen, G., et al.: J. Pharm. Phamacol., 34, 264 (1982)
• Cone, E., et al.: J. Anal. Toxicol., 15, 1 (1982)
• Staub, C., et al.: Clin. Chem., 47, 301 (1982)