tert-butyl 3-bromo-8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 800548
• Molecular Formular: C13H15BrN2O3
• Molecular Mass: 327.1738
• Monoisotopic Mass: 326.02660435
• SMILES: c1(cnc2C(=O)CN(Cc2c1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)CN(CC2=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15BrN2O3/c1-13(2,3)19-12(18)16-6-8-4-9(14)5-15-11(8)10(17)7-16/h4-5H,6-7H2,1-3H3
• InChIKey: AUYJQJTZAAKFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-8-oxo-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-8-oxo-5,7-dihydro-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 3-BROMO-8-OXO-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 14.222022
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.01069
• LogD (pH = 7.4): 2.0106947
• Log P: 2.0106947
• Molar Refractivity: 73.2387 cm^3
• Polarizability: 28.322565 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%