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

• ChemBase ID: 53328
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1cnc2c(c1)c(O)c(c(=O)n2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)c2cccnc2n(c1=O)C
• InChI: InChI=1S/C12H12N2O4/c1-3-18-12(17)8-9(15)7-5-4-6-13-10(7)14(2)11(8)16/h4-6,15H,3H2,1-2H3
• InChIKey: QKKSOVGCSSPZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77276-17-6
• MDL Number: MFCD17011900
• PubChem SID: 162058091
• PubChem CID: 54696179

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.45817268
• LogD (pH = 7.4): -2.0549712
• Log P: 0.40772504
• Molar Refractivity: 64.036 cm^3
• Polarizability: 24.072693 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.7071514
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%