1-phenyl-2-(quinoxalin-2-yl)ethan-1-ol

• ChemBase ID: 10471
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1cccc(c1)C(Cc1nc2c(nc1)cccc2)O
• Canonical SMILES: OC(c1ccccc1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H14N2O/c19-16(12-6-2-1-3-7-12)10-13-11-17-14-8-4-5-9-15(14)18-13/h1-9,11,16,19H,10H2
• InChIKey: GRCQIKGMGWYJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(quinoxalin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(quinoxalin-2-yl)ethanol
• Synonyms: 1-Phenyl-2-quinoxalin-2-ylethanol; 1-Phenyl-2-(quinoxalin-2-yl)ethanol

Database IDs

• CAS Number: 849021-27-8
• MDL Number: MFCD03426052
• PubChem SID: 160973778
• PubChem CID: 2761011

CALCULATED PROPERTIES

• Acid pKa: 14.178273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.634367
• LogD (pH = 7.4): 2.6344523
• Log P: 2.6344535
• Molar Refractivity: 72.7263 cm^3
• Polarizability: 29.92525 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false