ethyl 4-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate

• ChemBase ID: 796076
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C1(C=Nc2cccnc2C1=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C=Nc2c(C1=O)nccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)7-6-13-8-4-3-5-12-9(8)10(7)14/h3-7H,2H2,1H3
• InChIKey: WXINJYBYDXIYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-3H-1,5-naphthyridine-3-carboxylate
• Synonyms: 4-oxo-3,4-dihydro-[1,5]naphthyridine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 13801-51-9

CALCULATED PROPERTIES

• Acid pKa: -0.838981
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.024851194
• LogD (pH = 7.4): -0.9529958
• Log P: 0.5947407
• Molar Refractivity: 57.8476 cm^3
• Polarizability: 21.336103 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%