ethyl 2-phenyl-1,3-oxazole-4-carboxylate

• ChemBase ID: 810926
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: o1c(nc(c1)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-15-12(14)10-8-16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: OMURDPWNJICYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39819-39-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6860428
• LogD (pH = 7.4): 2.6860428
• Log P: 2.4860427
• Molar Refractivity: 68.2709 cm^3
• Polarizability: 22.861362 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%