ethyl 3-bromo-6-hydroxypyridine-2-carboxylate

• ChemBase ID: 290879
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O=C(OCC)c1nc(O)ccc1Br
• Canonical SMILES: CCOC(=O)c1nc(O)ccc1Br
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8(12)7-5(9)3-4-6(11)10-7/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: RPYJORIDPWCWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-6-hydroxypyridine-2-carboxylate
• Synonyms: Ethyl 3-bromo-6-hydroxypicolinate

Database IDs

• CAS Number: 1214377-79-3
• PubChem SID: 180676410
• PubChem CID: 46311478

CALCULATED PROPERTIES

• Acid pKa: 10.613157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.36135
• LogD (pH = 7.4): 2.3610911
• Log P: 2.3613534
• Molar Refractivity: 50.2202 cm^3
• Polarizability: 19.345982 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%