2,3-diphenylquinoxaline-6-carboxylic acid

• ChemBase ID: 36563
• Molecular Formular: C21H14N2O2
• Molecular Mass: 326.34806
• Monoisotopic Mass: 326.1055277
• SMILES: c1(nc2c(nc1c1ccccc1)cc(cc2)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H14N2O2/c24-21(25)16-11-12-17-18(13-16)23-20(15-9-5-2-6-10-15)19(22-17)14-7-3-1-4-8-14/h1-13H,(H,24,25)
• InChIKey: LFWGZXMTCUOPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2,3-diphenylquinoxaline-6-carboxylic acid
• Synonyms: 2,3-Diphenylquinoxaline-6-carboxylic acid

Database IDs

• CAS Number: 32387-96-5
• MDL Number: MFCD00555042
• PubChem SID: 160999870
• PubChem CID: 629852

CALCULATED PROPERTIES

• Acid pKa: 3.9407954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4545653
• LogD (pH = 7.4): 1.8297671
• Log P: 5.022813
• Molar Refractivity: 94.235 cm^3
• Polarizability: 40.466545 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.83753

Safety Information

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

Product Information

• Purity: 95%