ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 294938
• Molecular Formular: C5H5BrN2O3
• Molecular Mass: 221.0088
• Monoisotopic Mass: 219.94835403
• SMILES: CCOC(=O)c1nc(Br)no1
• Canonical SMILES: CCOC(=O)c1nc(no1)Br
• InChI: InChI=1S/C5H5BrN2O3/c1-2-10-4(9)3-7-5(6)8-11-3/h2H2,1H3
• InChIKey: SVPHHQVOADRTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate
• Synonyms: Ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate

Database IDs

• CAS Number: 121562-09-2
• MDL Number: MFCD06795880
• PubChem SID: 180680469
• PubChem CID: 21595357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2477045
• LogD (pH = 7.4): 1.2477045
• Log P: 1.2477045
• Molar Refractivity: 41.0227 cm^3
• Polarizability: 15.174678 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%