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

• ChemBase ID: 53332
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1cnc2c(c1)c(O)c(c(=O)n2CCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccnc2n(c1=O)CCC
• InChI: InChI=1S/C14H16N2O4/c1-3-8-16-12-9(6-5-7-15-12)11(17)10(13(16)18)14(19)20-4-2/h5-7,17H,3-4,8H2,1-2H3
• InChIKey: ZLAOFKBCQZTRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011903
• PubChem SID: 162058095
• PubChem CID: 54731413

CALCULATED PROPERTIES

• Acid pKa: 4.8468833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5419977
• LogD (pH = 7.4): -1.0878186
• Log P: 1.2870554
• Molar Refractivity: 73.3086 cm^3
• Polarizability: 27.730808 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%