1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase ID: 239034
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c(c(oc1c1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c1-8(14)11-9(2)15-12(13-11)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: NMSUUNOVNFUBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• Synonyms: 1-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00833694
• PubChem SID: 164294944
• PubChem CID: 12337849

CALCULATED PROPERTIES

• Acid pKa: 14.276961
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0829663
• LogD (pH = 7.4): 2.0829666
• Log P: 2.0829666
• Molar Refractivity: 67.0495 cm^3
• Polarizability: 22.090872 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.423

Product Information

• Purity: 95%