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

• ChemBase ID: 45145
• Molecular Formular: C7H6BrNO4
• Molecular Mass: 248.03084
• Monoisotopic Mass: 246.94801968
• SMILES: c1(c(c(c(nc1)O)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1O)Br)O
• InChI: InChI=1S/C7H6BrNO4/c1-13-7(12)3-2-9-6(11)4(8)5(3)10/h2H,1H3,(H2,9,10,11)
• InChIKey: MXEWVVROXOCIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922713
• PubChem SID: 162049908
• PubChem CID: 54726712

CALCULATED PROPERTIES

• Acid pKa: 8.786218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.16491
• LogD (pH = 7.4): 2.1480026
• Log P: 2.16513
• Molar Refractivity: 47.8245 cm^3
• Polarizability: 18.283163 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256 (dec) °C; 254-256°(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%