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

• ChemBase ID: 40194
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(noc(c1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 5-phenyl-3-isoxazolecarboxylate; Methyl 5-phenylisoxazole-3-carboxylate

Database IDs

• CAS Number: 51677-09-9
• MDL Number: MFCD02159553
• PubChem SID: 162044957
• PubChem CID: 905953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.294345
• LogD (pH = 7.4): 2.294345
• Log P: 2.094345
• Molar Refractivity: 54.167 cm^3
• Polarizability: 21.698484 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C
• Partition Coefficient: 2.276

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%
• Classification: Derivatives & analogs of Natural Compounds