quinoxalin-5-ylmethanol

• ChemBase ID: 78071
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c2c(ncc1)c(ccc2)CO
• Canonical SMILES: OCc1cccc2c1nccn2
• InChI: InChI=1S/C9H8N2O/c12-6-7-2-1-3-8-9(7)11-5-4-10-8/h1-5,12H,6H2
• InChIKey: BXNLRCMBAYPSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-5-ylmethanol
• IUPAC Traditional name: quinoxalin-5-ylmethanol
• Synonyms: (Quinoxalin-5-yl)methanol; 5-(Hydroxymethyl)quinoxaline

Database IDs

• PubChem SID: 162104381
• PubChem CID: 45121629

CALCULATED PROPERTIES

• Acid pKa: 14.960991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5316936
• LogD (pH = 7.4): 0.53172815
• Log P: 0.5317286
• Molar Refractivity: 44.2663 cm^3
• Polarizability: 18.526173 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant