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

• ChemBase ID: 309649
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(noc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-14-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: SZKVGVRLYVFVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18718-84-8
• MDL Number: MFCD18381943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6073802
• LogD (pH = 7.4): -1.0752981
• Log P: 2.0284498
• Molar Refractivity: 49.5204 cm^3
• Polarizability: 19.599277 Å^3
• Polar Surface Area: 63.33 Å^2