ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 53348
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)C)C
• InChI: InChI=1S/C13H14N2O4/c1-4-19-13(18)9-10(16)8-6-5-7(2)14-11(8)15(3)12(9)17/h5-6,16H,4H2,1-3H3
• InChIKey: GIUGFEXUGASMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 4-hydroxy-1,7-dimethyl-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• CAS Number: 69407-72-3
• MDL Number: MFCD17011919
• PubChem SID: 162058111
• PubChem CID: 54696181

CALCULATED PROPERTIES

• Acid pKa: 5.083995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04210875
• LogD (pH = 7.4): -1.6824927
• Log P: 0.5390952
• Molar Refractivity: 68.6275 cm^3
• Polarizability: 25.82772 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%