methyl 3-bromo-1,2-oxazole-5-carboxylate

• ChemBase ID: 78267
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: o1nc(cc1C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc(no1)Br
• InChI: InChI=1S/C5H4BrNO3/c1-9-5(8)3-2-4(6)7-10-3/h2H,1H3
• InChIKey: DEZOJAAMBSHBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1,2-oxazole-5-carboxylate
• Synonyms: 3-Bromo-5-(methoxycarbonyl)isoxazole; Methyl 3-bromoisoxazole-5-carboxylate

Database IDs

• CAS Number: 272773-11-2
• MDL Number: MFCD12022344
• PubChem SID: 162043051
• PubChem CID: 46942161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.235544
• LogD (pH = 7.4): 1.235544
• Log P: 1.235544
• Molar Refractivity: 37.8678 cm^3
• Polarizability: 14.082001 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold