2-phenylquinoxaline-5-carboxylic acid

• ChemBase ID: 73456
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: n1c(cnc2c(cccc12)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1ncc(n2)c1ccccc1
• InChI: InChI=1S/C15H10N2O2/c18-15(19)11-7-4-8-12-14(11)16-9-13(17-12)10-5-2-1-3-6-10/h1-9H,(H,18,19)
• InChIKey: SOSPLSWNVQCOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylquinoxaline-5-carboxylic acid
• IUPAC Traditional name: 2-phenylquinoxaline-5-carboxylic acid
• Synonyms: 2-Phenylquinoxaline-5-carboxylic acid

Database IDs

• CAS Number: 904813-44-1
• MDL Number: MFCD06245385
• PubChem SID: 162038376
• PubChem CID: 2771686

CALCULATED PROPERTIES

• Acid pKa: 2.8581893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37664956
• LogD (pH = 7.4): -0.5017228
• Log P: 2.989737
• Molar Refractivity: 69.4708 cm^3
• Polarizability: 29.389942 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant