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

• ChemBase ID: 80564
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1coc(c1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ncoc1c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-9(14-6-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: RUKDIKJSGDVSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-Phenyl-1,3-oxazole-4-carboxylic acid; 5-Phenyloxazole-4-carboxylic acid

Database IDs

• CAS Number: 99924-18-2
• MDL Number: MFCD00105447
• PubChem SID: 162067684
• PubChem CID: 2776299

CALCULATED PROPERTIES

• Acid pKa: 3.9121945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.068149984
• LogD (pH = 7.4): -1.6814532
• Log P: 1.5257969
• Molar Refractivity: 48.6653 cm^3
• Polarizability: 19.605284 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 163-166°C
• Hydrophobicity(logP): 1.613

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%