(5-bromo-3-methoxypyridin-2-yl)methanol

• ChemBase ID: 32500
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(cnc(c(c1)OC)CO)Br
• Canonical SMILES: COc1cc(Br)cnc1CO
• InChI: InChI=1S/C7H8BrNO2/c1-11-7-2-5(8)3-9-6(7)4-10/h2-3,10H,4H2,1H3
• InChIKey: PMFAMDOUBXZRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-3-methoxypyridin-2-yl)methanol
• IUPAC Traditional name: (5-bromo-3-methoxypyridin-2-yl)methanol
• Synonyms: (5-Bromo-3-methoxypyridin-2-yl)methanol; (5-Bromo-3-methoxypyridin-2-yl)methanol

Database IDs

• CAS Number: 1087659-32-2
• MDL Number: MFCD11857646
• PubChem SID: 160995807
• PubChem CID: 45361767

CALCULATED PROPERTIES

• Acid pKa: 13.884666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6801015
• LogD (pH = 7.4): 0.6807682
• Log P: 0.6807769
• Molar Refractivity: 44.2808 cm^3
• Polarizability: 17.36347 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8BrNO2

DETAILS

Sigma Aldrich - ADE000508

Other Notes
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