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

• ChemBase ID: 274304
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: n1c(occ1CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1coc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H8FNO3/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: NSXNTASTGRAOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11587873
• PubChem SID: 164330214
• PubChem CID: 3244952

CALCULATED PROPERTIES

• Acid pKa: 4.0966144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6891616
• LogD (pH = 7.4): -0.9949018
• Log P: 2.106208
• Molar Refractivity: 63.021 cm^3
• Polarizability: 20.524885 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%; 98%