ethyl 6-bromo-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 54712
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cn2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)cnc2[nH]c1=O
• InChI: InChI=1S/C11H9BrN2O3/c1-2-17-11(16)8-4-6-3-7(12)5-13-9(6)14-10(8)15/h3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: VFLMNZXDIAFVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-2-oxo-1H-1,8-naphthyridine-3-carboxylate
• Synonyms: 6-Bromo-1,2-dihydro-3-(ethoxycarbonyl)-2-oxo-1,8-naphthyridine; Ethyl 6-bromo-1,2-dihydro-2-oxo-1,8-naphthyridine-3-carboxylate 95+%; ethyl 6-bromo-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate; Ethyl 6-bromo-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD18803526
• PubChem SID: 162059475
• PubChem CID: 53396436

CALCULATED PROPERTIES

• Acid pKa: 11.521439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.065826
• LogD (pH = 7.4): 2.0659256
• Log P: 2.0659585
• Molar Refractivity: 66.6506 cm^3
• Polarizability: 24.527214 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266 °C; 264-266°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%