6-methoxyisoquinolin-1-ol

• ChemBase ID: 71203
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(nccc2cc(ccc12)OC)O
• Canonical SMILES: COc1ccc2c(c1)ccnc2O
• InChI: InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
• InChIKey: DDLJWWYULDUBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxyisoquinolin-1-ol
• IUPAC Traditional name: 6-methoxyisoquinolin-1-ol
• Synonyms: 6-Methoxyisoquinolin-1-ol

Database IDs

• CAS Number: 26829-43-6
• PubChem SID: 162036805
• PubChem CID: 21889854

CALCULATED PROPERTIES

• Acid pKa: 11.9243765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8782547
• LogD (pH = 7.4): 1.878258
• Log P: 1.8782711
• Molar Refractivity: 49.1089 cm^3
• Polarizability: 20.070688 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%