4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol

• ChemBase ID: 184489
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(nc(c2c(c1)cc(c(c2)OC)OC)C)c1c(cc(cc1)O)O
• Canonical SMILES: COc1cc2cc(nc(c2cc1OC)C)c1ccc(cc1O)O
• InChI: InChI=1S/C18H17NO4/c1-10-14-9-18(23-3)17(22-2)7-11(14)6-15(19-10)13-5-4-12(20)8-16(13)21/h4-9,20-21H,1-3H3
• InChIKey: SIZZKZXYIRZRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)benzene-1,3-diol

Database IDs

• PubChem SID: 164240399
• PubChem CID: 5917377

CALCULATED PROPERTIES

• Acid pKa: 8.032168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6425319
• LogD (pH = 7.4): 2.88252
• Log P: 2.9870229
• Molar Refractivity: 86.5952 cm^3
• Polarizability: 35.91314 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds