ethyl 5-phenyl-1,3-oxazole-2-carboxylate

• ChemBase ID: 114493
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(ncc(o1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(o1)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-15-12(14)11-13-8-10(16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: LRQAQFQUJNFEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1,3-oxazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-1,3-oxazole-2-carboxylate
• Synonyms: ethyl 5-phenyl-1,3-oxazole-2-carboxylate

Database IDs

• MDL Number: MFCD11975682
• PubChem SID: 162099815
• PubChem CID: 13388477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0201936
• LogD (pH = 7.4): 2.0201936
• Log P: 2.0201936
• Molar Refractivity: 58.0322 cm^3
• Polarizability: 23.538536 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.599

Product Information

• Purity: 95%