methyl 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 115261
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(noc(c1)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO3/c1-8-3-5-9(6-4-8)11-7-10(13-16-11)12(14)15-2/h3-7H,1-2H3
• InChIKey: XUONPUJASNHQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(4-methylphenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD03464139
• PubChem SID: 162101252
• PubChem CID: 3154110

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6077664
• LogD (pH = 7.4): 2.6077664
• Log P: 2.6077664
• Molar Refractivity: 59.2082 cm^3
• Polarizability: 23.461199 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Partition Coefficient: 2.574

Product Information

• Purity: 95+%