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

• ChemBase ID: 53327
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1cnc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(=O)[nH]c2c(c1O)cccn2
• InChI: InChI=1S/C11H10N2O4/c1-2-17-11(16)7-8(14)6-4-3-5-12-9(6)13-10(7)15/h3-5H,2H2,1H3,(H2,12,13,14,15)
• InChIKey: HOHNPZFKJNMKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186189-28-5
• MDL Number: MFCD17011899
• PubChem SID: 162058090
• PubChem CID: 54731416

CALCULATED PROPERTIES

• Acid pKa: 2.9169543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36854097
• LogD (pH = 7.4): -1.9207404
• Log P: 0.20585649
• Molar Refractivity: 60.9201 cm^3
• Polarizability: 22.247585 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%