isoquinolin-4-ol

• ChemBase ID: 65272
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: c1ccc2c(c1)cncc2O
• Canonical SMILES: Oc1cncc2c1cccc2
• InChI: InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H
• InChIKey: DXTUTXYCHFWRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-4-ol
• IUPAC Traditional name: isoquinolin-4-ol
• Synonyms: 4-Hydroxyisoquinoline; Isoquinolin-4-ol; Isoquinolin-4-ol

Database IDs

• CAS Number: 3336-49-0
• MDL Number: MFCD00234514
• PubChem SID: 162031011
• PubChem CID: 18750

CALCULATED PROPERTIES

• Acid pKa: 9.112202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2125224
• LogD (pH = 7.4): 1.428624
• Log P: 1.4414848
• Molar Refractivity: 42.3322 cm^3
• Polarizability: 17.59196 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%