isoquinolin-8-ol

• ChemBase ID: 64567
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c12c(O)cccc1ccnc2
• Canonical SMILES: Oc1cccc2c1cncc2
• InChI: InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H
• InChIKey: ZIXWTPREILQLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-8-ol
• IUPAC Traditional name: isoquinolin-8-ol
• Synonyms: 8-Hydroxyisoquinoline; Isoquinolin-8-ol; 8-Hydroxyisoquinoline 96%; Isoquinolin-8-ol; 8-Isoquinolinol

Database IDs

• CAS Number: 3482-14-2
• MDL Number: MFCD00661583
• PubChem SID: 162030306
• PubChem CID: 343750

CALCULATED PROPERTIES

• Acid pKa: 8.535819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.995124
• LogD (pH = 7.4): 1.3922474
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.590364 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/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%