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

• ChemBase ID: 53347
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1O)ccc(n2)C
• InChI: InChI=1S/C12H12N2O4/c1-3-18-12(17)8-9(15)7-5-4-6(2)13-10(7)14-11(8)16/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
• InChIKey: MLQCLABPIVHEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76336-15-7
• MDL Number: MFCD17011918
• PubChem SID: 162058110
• PubChem CID: 54729610

CALCULATED PROPERTIES

• Acid pKa: 3.4714773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07162464
• LogD (pH = 7.4): -1.5529946
• Log P: 0.11077766
• Molar Refractivity: 65.5116 cm^3
• Polarizability: 24.000616 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%