2,3-diphenylquinoxaline-5-carboxylic acid

• ChemBase ID: 73454
• Molecular Formular: C21H14N2O2
• Molecular Mass: 326.34806
• Monoisotopic Mass: 326.1055277
• SMILES: n1c(c(nc2cccc(c12)C(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1nc(c1ccccc1)c(n2)c1ccccc1
• InChI: InChI=1S/C21H14N2O2/c24-21(25)16-12-7-13-17-20(16)23-19(15-10-5-2-6-11-15)18(22-17)14-8-3-1-4-9-14/h1-13H,(H,24,25)
• InChIKey: HGAMBOCHRTYBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 2,3-diphenylquinoxaline-5-carboxylic acid
• Synonyms: 2,3-Diphenylquinoxaline-5-carboxylic acid

Database IDs

• CAS Number: 90833-20-8
• MDL Number: MFCD06245383
• PubChem SID: 162038374
• PubChem CID: 2771684

CALCULATED PROPERTIES

• Acid pKa: 2.8293805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3931198
• LogD (pH = 7.4): 1.5297915
• Log P: 5.022813
• Molar Refractivity: 94.235 cm^3
• Polarizability: 40.472137 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant