6-bromo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one

• ChemBase ID: 67027
• Molecular Formular: C6H3BrN2O2
• Molecular Mass: 215.00422
• Monoisotopic Mass: 213.93778935
• SMILES: c12c(cc(cn1)Br)oc(=O)[nH]2
• Canonical SMILES: Brc1cc2oc(=O)[nH]c2nc1
• InChI: InChI=1S/C6H3BrN2O2/c7-3-1-4-5(8-2-3)9-6(10)11-4/h1-2H,(H,8,9,10)
• InChIKey: VQPBRWIFFBIRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H,3H-[1,3]oxazolo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 6-bromo-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
• Synonyms: 6-Bromo-3H-oxazolo[4,5-b]pyridin-2-one

Database IDs

• CAS Number: 21594-52-5
• MDL Number: MFCD08689590
• PubChem SID: 162032763
• PubChem CID: 13614458

CALCULATED PROPERTIES

• Acid pKa: 9.865096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4771371
• LogD (pH = 7.4): 1.4757526
• Log P: 1.4771644
• Molar Refractivity: 42.0436 cm^3
• Polarizability: 15.542187 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%