ethyl 2-hydroxy-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 813559
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(nc2ncccc2c1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cccnc2nc1O
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)8-6-7-4-3-5-12-9(7)13-10(8)14/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: PIHWQJBFCRABCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-hydroxy-1,8-naphthyridine-3-carboxylate
• Synonyms: 2-HYDROXY-1,8NAPHTHYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 5174-90-3

CALCULATED PROPERTIES

• Acid pKa: 10.298672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.539402
• LogD (pH = 7.4): 2.5388706
• Log P: 2.5394096
• Molar Refractivity: 58.4635 cm^3
• Polarizability: 22.266827 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%