ethyl 1-benzyl-6-bromo-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 45128
• Molecular Formular: C18H15BrN2O4
• Molecular Mass: 403.2267
• Monoisotopic Mass: 402.02151897
• SMILES: n1(c(=O)c(c(c2c1ncc(c2)Br)O)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1c(O)c2cc(Br)cnc2n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C18H15BrN2O4/c1-2-25-18(24)14-15(22)13-8-12(19)9-20-16(13)21(17(14)23)10-11-6-4-3-5-7-11/h3-9,22H,2,10H2,1H3
• InChIKey: UOVURXKDFKMEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-6-bromo-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-6-bromo-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-6-bromo-4-hydroxy-2-oxo-1,2-dihydro[1,8]naphthyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12922680
• PubChem SID: 162049891
• PubChem CID: 54726710

CALCULATED PROPERTIES

• Acid pKa: 4.3086805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6920681
• LogD (pH = 7.4): 0.26055226
• Log P: 2.9009507
• Molar Refractivity: 96.2714 cm^3
• Polarizability: 36.446835 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%