isoquinolin-7-ylmethanol

• ChemBase ID: 291896
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: OCc1cc2c(ccnc2)cc1
• Canonical SMILES: OCc1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H9NO/c12-7-8-1-2-9-3-4-11-6-10(9)5-8/h1-6,12H,7H2
• InChIKey: VLONTUPZTAEOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-7-ylmethanol
• IUPAC Traditional name: isoquinolin-7-ylmethanol
• Synonyms: Isoquinolin-7-ylmethanol

Database IDs

• CAS Number: 158654-76-3
• PubChem SID: 180677427
• PubChem CID: 12018710

CALCULATED PROPERTIES

• Acid pKa: 14.921697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8190313
• LogD (pH = 7.4): 0.97516894
• Log P: 0.97770035
• Molar Refractivity: 47.1672 cm^3
• Polarizability: 19.445507 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%