ethyl 5-phenyl-1,3-oxazole-4-carboxylate

• ChemBase ID: 85962
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1coc(c1C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-15-12(14)10-11(16-8-13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: LFBYYERWTHYROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-1,3-oxazole-4-carboxylate
• Synonyms: 5-PHENYL-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER; ethyl 5-phenyl-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 32998-97-3
• MDL Number: MFCD00085084
• PubChem SID: 162073078
• PubChem CID: 2796947

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.228499
• LogD (pH = 7.4): 2.228499
• Log P: 2.028499
• Molar Refractivity: 58.183 cm^3
• Polarizability: 23.537903 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%