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

• ChemBase ID: 54250
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1ccc(cc1)c1onc(c1C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)noc1c1ccccc1
• InChI: InChI=1S/C12H11NO3/c1-8-10(12(14)15-2)11(16-13-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: PJJNJDZAQVBQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-phenyl-1,2-oxazole-4-carboxylate
• Synonyms: 3-Methyl-5-phenyl-isoxazole-4-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD06204160
• PubChem SID: 162059013
• PubChem CID: 22831862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0398614
• LogD (pH = 7.4): 2.0398648
• Log P: 2.0398648
• Molar Refractivity: 59.1305 cm^3
• Polarizability: 23.457762 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%