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

• ChemBase ID: 61509
• Molecular Formular: C7H8BrNO2
• Molecular Mass: 218.04792
• Monoisotopic Mass: 216.9738405
• SMILES: c1(c(ncc(c1)Br)OC)CO
• Canonical SMILES: COc1ncc(cc1CO)Br
• InChI: InChI=1S/C7H8BrNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-3,10H,4H2,1H3
• InChIKey: PQCNLQJWEVAXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351410-47-4
• MDL Number: MFCD11840327
• PubChem SID: 162027250
• PubChem CID: 22678492

CALCULATED PROPERTIES

• Acid pKa: 14.258826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1937537
• LogD (pH = 7.4): 1.1937623
• Log P: 1.1937625
• Molar Refractivity: 45.1165 cm^3
• Polarizability: 17.3648 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%