ethyl 4-hydroxy-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53330
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: c1cnc2c(c1)c(O)c(c(=O)n2c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccnc2n(c1=O)c1ccccc1
• InChI: InChI=1S/C17H14N2O4/c1-2-23-17(22)13-14(20)12-9-6-10-18-15(12)19(16(13)21)11-7-4-3-5-8-11/h3-10,20H,2H2,1H3
• InChIKey: JMWQFEZRVGPQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-oxo-1-phenyl-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-oxo-1-phenyl-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 138305-20-1
• MDL Number: MFCD17011902
• PubChem SID: 162058093
• PubChem CID: 54680851

CALCULATED PROPERTIES

• Acid pKa: 4.6156397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1300936
• LogD (pH = 7.4): -0.44184405
• Log P: 2.0656836
• Molar Refractivity: 83.8136 cm^3
• Polarizability: 31.75437 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%