isoquinolin-4-ylmethanol

• ChemBase ID: 241251
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1cc(c2c(c1)cccc2)CO
• Canonical SMILES: OCc1cncc2c1cccc2
• InChI: InChI=1S/C10H9NO/c12-7-9-6-11-5-8-3-1-2-4-10(8)9/h1-6,12H,7H2
• InChIKey: QWTIYWBQFLATTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-4-ylmethanol
• IUPAC Traditional name: isoquinolin-4-ylmethanol
• Synonyms: isoquinolin-4-ylmethanol

Database IDs

• MDL Number: MFCD06227777
• PubChem SID: 164297161
• PubChem CID: 12746377

CALCULATED PROPERTIES

• Acid pKa: 14.894854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89369893
• LogD (pH = 7.4): 0.97650623
• Log P: 0.97770035
• Molar Refractivity: 47.1672 cm^3
• Polarizability: 19.446857 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%