4-(quinoxalin-2-yl)phenol

• ChemBase ID: 284662
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1c(cnc2c1cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H10N2O/c17-11-7-5-10(6-8-11)14-9-15-12-3-1-2-4-13(12)16-14/h1-9,17H
• InChIKey: QGECDAQWBBZAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)phenol
• IUPAC Traditional name: 4-(quinoxalin-2-yl)phenol
• Synonyms: 4-(quinoxalin-2-yl)phenol

Database IDs

• MDL Number: MFCD00117343
• PubChem SID: 180670193
• PubChem CID: 5406358

CALCULATED PROPERTIES

• Acid pKa: 9.470521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0284884
• LogD (pH = 7.4): 3.0249348
• Log P: 3.0285888
• Molar Refractivity: 64.1955 cm^3
• Polarizability: 27.737892 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%