2-bromo-5-methylpyridin-3-ol

• ChemBase ID: 796904
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: n1c(c(cc(c1)C)O)Br
• Canonical SMILES: Cc1cnc(c(c1)O)Br
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(9)6(7)8-3-4/h2-3,9H,1H3
• InChIKey: UWQRSWWUQJIORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylpyridin-3-ol
• IUPAC Traditional name: 2-bromo-5-methylpyridin-3-ol
• Synonyms: 2-BroMo-5-Methylpyridin-3-ol

Database IDs

• CAS Number: 1003711-30-5

CALCULATED PROPERTIES

• Acid pKa: 7.444612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9347013
• LogD (pH = 7.4): 1.6684611
• Log P: 1.9397041
• Molar Refractivity: 39.3882 cm^3
• Polarizability: 14.775883 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%