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

• ChemBase ID: 810974
• Molecular Formular: C12H10BrNO3
• Molecular Mass: 296.1167
• Monoisotopic Mass: 294.98440519
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(ccc1)Br
• Canonical SMILES: CCOC(=O)c1coc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: CUPGWRGWCGIVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-bromophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-bromophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-(3-BROMO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885273-06-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4547954
• LogD (pH = 7.4): 3.4547954
• Log P: 3.2547953
• Molar Refractivity: 75.8937 cm^3
• Polarizability: 25.713688 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%