3-(naphthalen-1-yl)quinoxaline-5-carboxylic acid

• ChemBase ID: 75700
• Molecular Formular: C19H12N2O2
• Molecular Mass: 300.31078
• Monoisotopic Mass: 300.08987763
• SMILES: n1c(cnc2cccc(c12)C(=O)O)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)c1cccc2c1nc(cn2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H12N2O2/c22-19(23)15-9-4-10-16-18(15)21-17(11-20-16)14-8-3-6-12-5-1-2-7-13(12)14/h1-11H,(H,22,23)
• InChIKey: LWEHKOVISLXFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)quinoxaline-5-carboxylic acid
• IUPAC Traditional name: 3-(naphthalen-1-yl)quinoxaline-5-carboxylic acid
• Synonyms: 3-(Naphth-1-yl)quinoxaline-5-carboxylic acid

Database IDs

• MDL Number: MFCD06660392
• PubChem SID: 162040618
• PubChem CID: 16740743

CALCULATED PROPERTIES

• Acid pKa: 2.8176942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.341422
• LogD (pH = 7.4): 0.48545104
• Log P: 3.9792137
• Molar Refractivity: 85.921 cm^3
• Polarizability: 37.0018 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant