2-phenyl-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 12198
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: n1c(c(cc2cnccc12)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cc2cnccc2nc1c1ccccc1
• InChI: InChI=1S/C15H10N2O2/c18-15(19)12-8-11-9-16-7-6-13(11)17-14(12)10-4-2-1-3-5-10/h1-9H,(H,18,19)
• InChIKey: JIFDGHZNEPJPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1,6-naphthyridine-3-carboxylic acid
• Synonyms: 3-Carboxy-1,6-diaza-2-phenylnaphthalene; 2-Phenyl-1,6-naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 849020-81-1
• MDL Number: MFCD04037886
• PubChem SID: 160975505
• PubChem CID: 2760924

CALCULATED PROPERTIES

• Acid pKa: 3.5511956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8437905
• LogD (pH = 7.4): -0.6769767
• Log P: 1.8328514
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 29.377872 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-258°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false