isoquinolin-5-ylmethanol

• ChemBase ID: 288143
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: OCc1cccc2c1ccnc2
• Canonical SMILES: OCc1cccc2c1ccnc2
• InChI: InChI=1S/C10H9NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-6,12H,7H2
• InChIKey: HSPKIXPRSRGOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-5-ylmethanol
• IUPAC Traditional name: isoquinolin-5-ylmethanol
• Synonyms: Isoquinolin-5-ylmethanol

Database IDs

• CAS Number: 76518-57-5
• PubChem SID: 180673674
• PubChem CID: 12832770

CALCULATED PROPERTIES

• Acid pKa: 15.122339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88712114
• LogD (pH = 7.4): 0.97639996
• Log P: 0.97770035
• Molar Refractivity: 47.1672 cm^3
• Polarizability: 19.44679 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%