6-bromo-5-methylpyridin-3-ol

• ChemBase ID: 70945
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(cc(cn1)O)C)Br
• Canonical SMILES: Oc1cnc(c(c1)C)Br
• InChI: InChI=1S/C6H6BrNO/c1-4-2-5(9)3-8-6(4)7/h2-3,9H,1H3
• InChIKey: KCCYUVIIKCPVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methylpyridin-3-ol
• IUPAC Traditional name: 6-bromo-5-methylpyridin-3-ol
• Synonyms: 2-Bromo-5-hydroxy-3-methylpyridine; 6-BroMo-5-Methylpyridin-3-ol; 2-BROMO-5-HYDROXY-3-PICOLINE

Database IDs

• CAS Number: 1003711-43-0
• MDL Number: MFCD09839267
• PubChem SID: 162036653
• PubChem CID: 29919363

CALCULATED PROPERTIES

• Acid pKa: 8.397556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.938976
• LogD (pH = 7.4): 1.8988881
• Log P: 1.9397041
• Molar Refractivity: 39.3882 cm^3
• Polarizability: 14.77018 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%