4-methyl-2-phenyl-1,3-oxazole-5-carboxylic acid

• ChemBase ID: 101115
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(oc(nc1C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-7-9(11(13)14)15-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: HRFYZRHGBICKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91137-55-2
• MDL Number: MFCD01566859
• PubChem SID: 162086718
• PubChem CID: 4176428

CALCULATED PROPERTIES

• Acid pKa: 2.8665774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93371797
• LogD (pH = 7.4): -1.839593
• Log P: 1.6488616
• Molar Refractivity: 63.5942 cm^3
• Polarizability: 20.701405 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%; 97%