6-bromo-[1,3]oxazolo[5,4-b]pyridine

• ChemBase ID: 69727
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: c12c(cc(cn1)Br)nco2
• Canonical SMILES: Brc1cc2ncoc2nc1
• InChI: InChI=1S/C6H3BrN2O/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H
• InChIKey: ZFNFJJDYESCFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,3]oxazolo[5,4-b]pyridine
• IUPAC Traditional name: 6-bromo-[1,3]oxazolo[5,4-b]pyridine
• Synonyms: 6-Bromooxazolo[5,4-b]pyridine

Database IDs

• CAS Number: 886372-90-3
• MDL Number: MFCD07375014
• PubChem SID: 162035452
• PubChem CID: 55252641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2384076
• LogD (pH = 7.4): 1.2384076
• Log P: 1.2384076
• Molar Refractivity: 38.1416 cm^3
• Polarizability: 15.225176 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%