isoquinolin-6-ol

• ChemBase ID: 64565
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c12cc(ccc1cncc2)O
• Canonical SMILES: Oc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H
• InChIKey: GPVPDRHTRGTSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-6-ol
• IUPAC Traditional name: isoquinolin-6-ol
• Synonyms: Isoquinolin-6-ol; 6-Hydroxyisoquinoline 96%; 6-Hydroxyisoquinoline

Database IDs

• CAS Number: 7651-82-3
• MDL Number: MFCD04114860
• PubChem SID: 162030304
• PubChem CID: 82104

CALCULATED PROPERTIES

• Acid pKa: 9.502884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93242276
• LogD (pH = 7.4): 1.4217337
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.586468 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%