5-methoxyisoquinolin-1-ol

• ChemBase ID: 814375
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1cc2c(c(c1)OC)ccnc2O
• Canonical SMILES: COc1cccc2c1ccnc2O
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(9)5-6-11-10(8)12/h2-6H,1H3,(H,11,12)
• InChIKey: JTIMZAUBSBUCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxyisoquinolin-1-ol
• IUPAC Traditional name: 5-methoxyisoquinolin-1-ol
• Synonyms: 5-methoxyisoquinolin-1-ol

Database IDs

• CAS Number: 118313-35-2

CALCULATED PROPERTIES

• Acid pKa: 12.134208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8780925
• LogD (pH = 7.4): 1.878261
• Log P: 1.8782711
• Molar Refractivity: 49.1089 cm^3
• Polarizability: 20.076122 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%