ethyl 4-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase ID: 117230
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(=O)c2c([nH]c1)ccnc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c(c1=O)cncc2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)8-6-13-9-3-4-12-5-7(9)10(8)14/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: DAYVNSVJVHCJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H-1,6-naphthyridine-3-carboxylate
• Synonyms: 4-Oxo-1,4-dihydro-[1,6]naphthyridine-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD09743296
• PubChem SID: 162102083
• PubChem CID: 17608811

CALCULATED PROPERTIES

• Acid pKa: 4.5604486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95361483
• LogD (pH = 7.4): 1.0540473
• Log P: 0.51757187
• Molar Refractivity: 58.4538 cm^3
• Polarizability: 21.505032 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.656

Product Information

• Purity: 95+%