3-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 17717
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: C1(=NOC(C1)(C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1(C)ON=C(C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO3/c1-11(10(14)15)6-9(13-16-11)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: PAODOJYVEBJTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-Fluoro-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carboxylic acid; 3-(4-fluorophenyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylic acid

Database IDs

• CAS Number: 878426-96-1
• MDL Number: MFCD06753283
• PubChem SID: 160981024
• PubChem CID: 3164160

CALCULATED PROPERTIES

• Acid pKa: 2.7743008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10759529
• LogD (pH = 7.4): -1.3133506
• Log P: 1.4738374
• Molar Refractivity: 53.6647 cm^3
• Polarizability: 20.504713 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false