2-(naphthalen-2-yl)quinoxaline-5-carboxylic acid

• ChemBase ID: 75703
• Molecular Formular: C19H12N2O2
• Molecular Mass: 300.31078
• Monoisotopic Mass: 300.08987763
• SMILES: n1c(cnc2c(cccc12)C(=O)O)c1ccc2ccccc2c1
• Canonical SMILES: OC(=O)c1cccc2c1ncc(n2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H12N2O2/c22-19(23)15-6-3-7-16-18(15)20-11-17(21-16)14-9-8-12-4-1-2-5-13(12)10-14/h1-11H,(H,22,23)
• InChIKey: SJVHOBKEXCEUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)quinoxaline-5-carboxylic acid
• IUPAC Traditional name: 2-(naphthalen-2-yl)quinoxaline-5-carboxylic acid
• Synonyms: 2-(Naphth-2-yl)quinoxaline-5-carboxylic acid

Database IDs

• MDL Number: MFCD06660395
• PubChem SID: 162040621
• PubChem CID: 16740746

CALCULATED PROPERTIES

• Acid pKa: 2.8577685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3660104
• LogD (pH = 7.4): 0.4877428
• Log P: 3.9792137
• Molar Refractivity: 85.921 cm^3
• Polarizability: 36.99843 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant