1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol

• ChemBase ID: 165797
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)Cc1nccc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-18(23-2)16(21)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
• InChIKey: BFMUDRSIIFRJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-ol
• Synonyms: 1-[(3,4-Dimethoxyphenyl)methyl]-7-methoxy-6-isoquinolinol; 7-Methoxy-1-veratryl-6-isoquinolinol; 6-Desmethylpapaverine; Isopacodine; NSC 273754; 6-Demethyl Papaverine

Database IDs

• CAS Number: 18813-63-3
• PubChem SID: 162259930
• PubChem CID: 100249

CALCULATED PROPERTIES

• Acid pKa: 9.085504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3031483
• LogD (pH = 7.4): 2.9044964
• Log P: 2.934181
• Molar Refractivity: 91.0352 cm^3
• Polarizability: 36.449974 Å^3
• Polar Surface Area: 60.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 165-167°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D231200

A metabolite of Papaverine (P190500).

REFERENCES

• Belpaire, F.M., et al.: Xenobiotica, 8, 297 (1978)