tert-butyl 8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 800546
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1cnc2C(=O)CN(Cc2c1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=O)c2c(C1)cccn2)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-7-9-5-4-6-14-11(9)10(16)8-15/h4-6H,7-8H2,1-3H3
• InChIKey: DZXRGYRDZJHFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 8-oxo-5,7-dihydro-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 8-OXO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 14.259631
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2416728
• LogD (pH = 7.4): 1.2419387
• Log P: 1.2419422
• Molar Refractivity: 65.6159 cm^3
• Polarizability: 25.418432 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%