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

• ChemBase ID: 253019
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1(oc(nc1)CCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO3/c13-9-3-1-8(2-4-9)10-7-14-11(17-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: XCFZOPRHLRLVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23464-94-0
• MDL Number: MFCD08691301
• PubChem SID: 164308929
• PubChem CID: 16227571

CALCULATED PROPERTIES

• Acid pKa: 4.213328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26676378
• LogD (pH = 7.4): -1.451454
• Log P: 1.5729932
• Molar Refractivity: 57.3315 cm^3
• Polarizability: 22.991747 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%