methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 39949
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-8-10(12(14)15-2)11(13-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: VJCQAWFSNYNJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 5-methyl-3-phenyl-4-isoxazolecarboxylate

Database IDs

• CAS Number: 2065-28-3
• MDL Number: MFCD00119105
• PubChem SID: 161003256
• PubChem CID: 727920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5739045
• LogD (pH = 7.4): 2.5739052
• Log P: 2.5739052
• Molar Refractivity: 59.4392 cm^3
• Polarizability: 23.454092 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%