ethyl 4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53333
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1cnc2c(c1)c(O)c(c(=O)n2CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccnc2n(c1=O)CC=C
• InChI: InChI=1S/C14H14N2O4/c1-3-8-16-12-9(6-5-7-15-12)11(17)10(13(16)18)14(19)20-4-2/h3,5-7,17H,1,4,8H2,2H3
• InChIKey: KYJPRYMNFSDIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 1-allyl-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 82360-75-6
• MDL Number: MFCD17011904
• PubChem SID: 162058096
• PubChem CID: 54727829

CALCULATED PROPERTIES

• Acid pKa: 4.8025994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35752174
• LogD (pH = 7.4): -1.2641386
• Log P: 1.1389749
• Molar Refractivity: 73.1987 cm^3
• Polarizability: 27.483147 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%