3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine

• ChemBase ID: 51584
• Molecular Formular: C15H11BrN2O2
• Molecular Mass: 331.16404
• Monoisotopic Mass: 330.0003896
• SMILES: c1c(nc(c(c1)OCc1ccccc1)Br)c1cnco1
• Canonical SMILES: Brc1nc(ccc1OCc1ccccc1)c1cnco1
• InChI: InChI=1S/C15H11BrN2O2/c16-15-13(19-9-11-4-2-1-3-5-11)7-6-12(18-15)14-8-17-10-20-14/h1-8,10H,9H2
• InChIKey: SNEXISSXLANPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine
• IUPAC Traditional name: 3-(benzyloxy)-2-bromo-6-(1,3-oxazol-5-yl)pyridine
• Synonyms: 5-(5-(Benzyloxy)-6-bromopyridin-2-yl)oxazole; 5-(5-(Benzyloxy)-6-bromopyridin-2-yl)oxazole

Database IDs

• MDL Number: MFCD16628221
• PubChem SID: 162056347
• PubChem CID: 49761572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1916165
• LogD (pH = 7.4): 3.191618
• Log P: 3.191618
• Molar Refractivity: 78.793 cm^3
• Polarizability: 31.261368 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H11BrN2O2

DETAILS

Sigma Aldrich - ADE000124

Other Notes
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