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

• ChemBase ID: 37975
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(cc(no1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-2-15-12(14)11-8-10(13-16-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: XYKADOXYAZEDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03826509
• PubChem SID: 161001282
• PubChem CID: 4201981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6511528
• LogD (pH = 7.4): 2.6511528
• Log P: 2.6511528
• Molar Refractivity: 58.9156 cm^3
• Polarizability: 23.534977 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false