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

• ChemBase ID: 72131
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: c1(nc(on1)CCC(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C11H9FN2O3/c12-8-4-2-1-3-7(8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: OOHZXPIDNZNTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 685525-40-0
• MDL Number: MFCD05031219
• PubChem SID: 162037290
• PubChem CID: 3293458

CALCULATED PROPERTIES

• Acid pKa: 4.2526097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0323783
• LogD (pH = 7.4): -0.7124224
• Log P: 2.3017037
• Molar Refractivity: 67.6356 cm^3
• Polarizability: 21.546972 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT