2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115272
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: c1(cc(no1)CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO3/c12-8-3-1-7(2-4-8)10-5-9(13-16-10)6-11(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: ZVHVHPPPJAWTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(4-fluorophenyl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(4-fluorophenyl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD10036149
• PubChem SID: 162100003
• PubChem CID: 28808493

CALCULATED PROPERTIES

• Acid pKa: 4.139828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69549483
• LogD (pH = 7.4): -1.0021855
• Log P: 2.0713181
• Molar Refractivity: 53.6657 cm^3
• Polarizability: 21.165106 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.253

Product Information

• Purity: 95+%