ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate

• ChemBase ID: 45130
• Molecular Formular: C8H8BrNO4
• Molecular Mass: 262.05742
• Monoisotopic Mass: 260.96366974
• SMILES: c1(c(c(c(nc1)O)Br)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1O)Br)O
• InChI: InChI=1S/C8H8BrNO4/c1-2-14-8(13)4-3-10-7(12)5(9)6(4)11/h3H,2H2,1H3,(H2,10,11,12)
• InChIKey: HRARPHZHORYBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-4,6-dihydroxypyridine-3-carboxylate
• Synonyms: Ethyl 5-bromo-4,6-dihydroxynicotinate

Database IDs

• CAS Number: 89978-58-5
• MDL Number: MFCD01411758
• PubChem SID: 162049893
• PubChem CID: 54702726

CALCULATED PROPERTIES

• Acid pKa: 8.7832985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5217166
• LogD (pH = 7.4): 2.5046973
• Log P: 2.5219378
• Molar Refractivity: 52.5731 cm^3
• Polarizability: 20.064714 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269 °C; 267-269°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%