5-bromo-2-methylpyridin-3-ol

• ChemBase ID: 70376
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(cc(cn1)Br)O)C
• Canonical SMILES: Brc1cnc(c(c1)O)C
• InChI: InChI=1S/C6H6BrNO/c1-4-6(9)2-5(7)3-8-4/h2-3,9H,1H3
• InChIKey: KTXDLMQWUZXRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91420-25-6
• MDL Number: MFCD12024425
• PubChem SID: 162036096
• PubChem CID: 13227968

CALCULATED PROPERTIES

• Acid pKa: 8.4948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3219883
• LogD (pH = 7.4): 1.318783
• Log P: 1.3521309
• Molar Refractivity: 38.0963 cm^3
• Polarizability: 14.722469 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%