isoquinolin-1-yl(phenyl)methanol

• ChemBase ID: 113244
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1(C(c2ccccc2)O)c2c(ccn1)cccc2
• Canonical SMILES: OC(c1nccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11,16,18H
• InChIKey: XTNQTRGVYBQXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinolin-1-yl(phenyl)methanol
• IUPAC Traditional name: isoquinolin-1-yl(phenyl)methanol
• Synonyms: Isoquinolin-1-yl-phenyl-methanol

Database IDs

• MDL Number: MFCD01926524
• PubChem SID: 162098411
• PubChem CID: 2789853

CALCULATED PROPERTIES

• Acid pKa: 13.236997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9584045
• LogD (pH = 7.4): 2.9951108
• Log P: 2.9956017
• Molar Refractivity: 71.0029 cm^3
• Polarizability: 29.08699 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.242

Product Information

• Purity: 95+%