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

• ChemBase ID: 289487
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: O=C(OC)c1ncc(Br)cc1O
• Canonical SMILES: COC(=O)c1ncc(cc1O)Br
• InChI: InChI=1S/C7H6BrNO3/c1-12-7(11)6-5(10)2-4(8)3-9-6/h2-3,10H,1H3
• InChIKey: YWBLMMBNZPYLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-bromo-3-hydroxypyridine-2-carboxylate
• Synonyms: Methyl 5-bromo-3-hydroxypicolinate

Database IDs

• CAS Number: 1242320-57-5
• PubChem SID: 180675018
• PubChem CID: 57345826

CALCULATED PROPERTIES

• Acid pKa: 8.391621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0595336
• LogD (pH = 7.4): 2.019048
• Log P: 2.060088
• Molar Refractivity: 45.1581 cm^3
• Polarizability: 17.553785 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%