ethyl 5-bromo-6-hydroxypyridine-2-carboxylate

• ChemBase ID: 292565
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: O=C(OCC)c1nc(O)c(Br)cc1
• Canonical SMILES: CCOC(=O)c1ccc(c(n1)O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-2-13-8(12)6-4-3-5(9)7(11)10-6/h3-4H,2H2,1H3,(H,10,11)
• InChIKey: QTOUGSSHYFZLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-6-hydroxypyridine-2-carboxylate
• Synonyms: Ethyl 5-bromo-6-hydroxypicolinate

Database IDs

• CAS Number: 1214346-74-3
• PubChem SID: 180678096
• PubChem CID: 46311477

CALCULATED PROPERTIES

• Acid pKa: 9.705566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3613267
• LogD (pH = 7.4): 2.3592412
• Log P: 2.3613534
• Molar Refractivity: 50.2202 cm^3
• Polarizability: 19.350159 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%