5-bromo-2-methoxypyridin-3-ol

• ChemBase ID: 89567
• Molecular Formular: C6H6BrNO2
• Molecular Mass: 204.02134
• Monoisotopic Mass: 202.95819044
• SMILES: n1c(c(cc(c1)Br)O)OC
• Canonical SMILES: COc1ncc(cc1O)Br
• InChI: InChI=1S/C6H6BrNO2/c1-10-6-5(9)2-4(7)3-8-6/h2-3,9H,1H3
• InChIKey: ZOWAUUKQHFWWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridin-3-ol
• IUPAC Traditional name: 5-bromo-2-methoxypyridin-3-ol
• Synonyms: 5-Bromo-2-methoxypyridin-3-ol; 5-Bromo-3-hydroxypyridin-2-yl methyl ether; 5-Bromo-3-hydroxy-2-methoxypyridine

Database IDs

• CAS Number: 1211589-04-6
• PubChem SID: 162076442
• PubChem CID: 53408109

CALCULATED PROPERTIES

• Acid pKa: 8.541008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6571217
• LogD (pH = 7.4): 1.6279228
• Log P: 1.657547
• Molar Refractivity: 40.2815 cm^3
• Polarizability: 15.566913 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon