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

• ChemBase ID: 80709
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: o1c(c(c(n1)C)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1c(C)noc1c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: GLNQCTGGLIXRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid
• Synonyms: (4-Carboxy-3-methylisoxazol-5-yl)benzene; 3-Methyl-5-phenylisoxazole-4-carboxylic acid; 3-methyl-5-phenyl-4-isoxazolecarboxylic acid

Database IDs

• CAS Number: 17153-21-8
• MDL Number: MFCD03086120
• PubChem SID: 162067829
• PubChem CID: 2776514

CALCULATED PROPERTIES

• Acid pKa: 3.915428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.102938585
• LogD (pH = 7.4): -1.5116899
• Log P: 1.6939708
• Molar Refractivity: 54.3614 cm^3
• Polarizability: 21.36483 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-191°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 97%; 98%