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

• ChemBase ID: 90264
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: o1ncc(c1c1cccc(c1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnoc1c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-7-14-17-11(10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: ZPLQDZYIJHASTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3-bromophenyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(3-bromophenyl)-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-(3-bromophenyl)isoxazole-4-carboxylate

Database IDs

• CAS Number: 887407-90-1
• PubChem SID: 162077096
• PubChem CID: 22831687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.034055
• LogD (pH = 7.4): 3.0340552
• Log P: 3.0340552
• Molar Refractivity: 66.9104 cm^3
• Polarizability: 26.342726 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true