isoquinolin-8-ylmethanol

• ChemBase ID: 87243
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1cc2c(cccc2cc1)CO
• Canonical SMILES: OCc1cccc2c1cncc2
• InChI: InChI=1S/C10H9NO/c12-7-9-3-1-2-8-4-5-11-6-10(8)9/h1-6,12H,7H2
• InChIKey: UDNDYRZGZAWJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-8-ylmethanol
• IUPAC Traditional name: isoquinolin-8-ylmethanol
• Synonyms: 8-(Hydroxymethyl)isoquinoline

Database IDs

• PubChem SID: 162104514
• PubChem CID: 23080861

CALCULATED PROPERTIES

• Acid pKa: 15.099857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89562386
• LogD (pH = 7.4): 0.9765369
• Log P: 0.97770035
• Molar Refractivity: 47.1672 cm^3
• Polarizability: 19.446514 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant