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

• ChemBase ID: 288790
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1c(oc(n1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(o1)c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: PPQVAHVZIBDHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 106833-79-8
• PubChem SID: 180674321
• PubChem CID: 13611610

CALCULATED PROPERTIES

• Acid pKa: 3.0114622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.934654
• LogD (pH = 7.4): -1.9557277
• Log P: 1.5174915
• Molar Refractivity: 59.0027 cm^3
• Polarizability: 18.941187 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%