ethyl 4-(2-bromoacetyl)-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 54113
• Molecular Formular: C9H10BrNO4
• Molecular Mass: 276.084
• Monoisotopic Mass: 274.97931981
• SMILES: c1(C(=O)OCC)c(C(=O)CBr)c(on1)C
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)CBr)C
• InChI: InChI=1S/C9H10BrNO4/c1-3-14-9(13)8-7(6(12)4-10)5(2)15-11-8/h3-4H2,1-2H3
• InChIKey: BCQBVLQEMIRZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-bromoacetyl)-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(2-bromoacetyl)-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(2-bromoacetyl)-5-methylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD02661839
• PubChem SID: 162058876
• PubChem CID: 1487272

CALCULATED PROPERTIES

• Acid pKa: 13.510548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3639743
• LogD (pH = 7.4): 1.3639741
• Log P: 1.3639743
• Molar Refractivity: 57.1911 cm^3
• Polarizability: 21.184774 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%