1-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol

• ChemBase ID: 167206
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)O)O
• Canonical SMILES: COc1cc(ccc1O)Cc1nccc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C18H17NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-18(23-2)16(21)9-12(13)5-6-19-14/h3-6,8-10,20-21H,7H2,1-2H3
• InChIKey: SSLURVVRTRZFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol
• IUPAC Traditional name: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol
• Synonyms: 1-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methoxy-6-isoquinolinol; 4',6-Desmethylpapaverine; 4',6-Didemethyl Papaverine

Database IDs

• CAS Number: 57170-09-9
• PubChem SID: 162261339
• PubChem CID: 71316007

CALCULATED PROPERTIES

• Acid pKa: 9.0328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1570048
• LogD (pH = 7.4): 2.757413
• Log P: 2.788287
• Molar Refractivity: 86.5529 cm^3
• Polarizability: 34.533714 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D439750

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)