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

• ChemBase ID: 101117
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(oc(nc1C)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-3-16-13(15)11-9(2)14-12(17-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
• InChIKey: WDUXWFHGMSDULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4620-52-4
• MDL Number: MFCD11055261
• PubChem SID: 162086725
• PubChem CID: 12282208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3515637
• LogD (pH = 7.4): 2.3515637
• Log P: 2.3515637
• Molar Refractivity: 73.1119 cm^3
• Polarizability: 24.625654 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%