1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethan-1-ol

• ChemBase ID: 10481
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: C(Cc1nc2c(nc1)cccc2)(O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(Cc1cnc2c(n1)cccc2)O
• InChI: InChI=1S/C17H16N2O2/c1-21-14-8-6-12(7-9-14)17(20)10-13-11-18-15-4-2-3-5-16(15)19-13/h2-9,11,17,20H,10H2,1H3
• InChIKey: XFSFQVYLHSALNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(quinoxalin-2-yl)ethanol
• Synonyms: 1-(4-Methoxyphenyl)-2-(quinoxalin-2-yl)ethanol; 1-(4-Methoxyphenyl)-2-(quinoxalin-2-yl) ethanol

Database IDs

• CAS Number: 849021-36-9
• MDL Number: MFCD03426056
• PubChem SID: 160973788
• PubChem CID: 2761017

CALCULATED PROPERTIES

• Acid pKa: 14.184087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4766958
• LogD (pH = 7.4): 2.476781
• Log P: 2.476782
• Molar Refractivity: 79.1895 cm^3
• Polarizability: 32.40745 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

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