2-bromo-3-methoxypyridin-4-ol

• ChemBase ID: 54474
• Molecular Formular: C6H6BrNO2
• Molecular Mass: 204.02134
• Monoisotopic Mass: 202.95819044
• SMILES: c1cnc(c(c1O)OC)Br
• Canonical SMILES: COc1c(O)ccnc1Br
• InChI: InChI=1S/C6H6BrNO2/c1-10-5-4(9)2-3-8-6(5)7/h2-3H,1H3,(H,8,9)
• InChIKey: DOXWIDZUNWGGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methoxypyridin-4-ol
• IUPAC Traditional name: 2-bromo-3-methoxypyridin-4-ol
• Synonyms: 2-Bromo-3-methoxypyridin-4-ol; 2-Bromo-3-methoxypyridin-4-ol

Database IDs

• MDL Number: MFCD11553123
• PubChem SID: 162059237
• PubChem CID: 49761591

CALCULATED PROPERTIES

• Acid pKa: 9.897006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2685907
• LogD (pH = 7.4): 1.2672591
• Log P: 1.2686114
• Molar Refractivity: 40.8102 cm^3
• Polarizability: 15.615225 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6BrNO2

DETAILS

Sigma Aldrich - ADE000159

Other Notes
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