2-bromo-1,3-oxazole

• ChemBase ID: 162916
• Molecular Formular: C3H2BrNO
• Molecular Mass: 147.95808
• Monoisotopic Mass: 146.93197569
• SMILES: c1oc(nc1)Br
• Canonical SMILES: Brc1ncco1
• InChI: InChI=1S/C3H2BrNO/c4-3-5-1-2-6-3/h1-2H
• InChIKey: YCHPNSOKVRTPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-oxazole
• IUPAC Traditional name: 2-bromo-1,3-oxazole
• Synonyms: 2-Bromooxazole; 2-bromo-1,3-oxazole

Database IDs

• CAS Number: 125533-82-6
• PubChem SID: 162257051
• PubChem CID: 14931772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9792043
• LogD (pH = 7.4): 0.9792043
• Log P: 0.9792043
• Molar Refractivity: 24.3922 cm^3
• Polarizability: 9.584742 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B686275

2-Bromooxazole is used in the synthesis of 3-[1-(2-Benzoxazolyl)hydrazino]propanenitrile derivatives as inhibitors of immune complex induced inflammation.

REFERENCES

• Haviv, F., et al.: J. Med. Chem., 31, 1719 (1988)