methyl 5-bromo-2-hydroxypyridine-3-carboxylate

• ChemBase ID: 90994
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1c(c(cc(c1)Br)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(Br)cnc1O
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
• InChIKey: TXZVFXMZHYRSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-hydroxypyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-hydroxynicotinate 97%; METHYL 5-BROMO-2-HYDROXYNICOTINATE

Database IDs

• CAS Number: 120034-05-1
• MDL Number: MFCD08056370
• PubChem SID: 162077698
• PubChem CID: 2763337

CALCULATED PROPERTIES

• Acid pKa: 11.141475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.468694
• LogD (pH = 7.4): 2.4686177
• Log P: 2.4686952
• Molar Refractivity: 45.8436 cm^3
• Polarizability: 17.55088 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%