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

• ChemBase ID: 81317
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: n1c(c2ccccc2)occ1C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: KQRWYYSDIFOTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-phenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 4-Carboxy-2-phenyl-1,3-oxazole; 2-Phenyl-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 23012-16-0
• MDL Number: MFCD03236685
• PubChem SID: 162068436
• PubChem CID: 1234752

CALCULATED PROPERTIES

• Acid pKa: 3.927419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40406078
• LogD (pH = 7.4): -1.21587
• Log P: 1.9833407
• Molar Refractivity: 58.7532 cm^3
• Polarizability: 18.940302 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%