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

• ChemBase ID: 261985
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1c(noc1CCC(=O)O)c1cc(c(cc1)F)C
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C12H11FN2O3/c1-7-6-8(2-3-9(7)13)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: GHAQDGXDFQLUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051647
• PubChem SID: 164317895
• PubChem CID: 16779155

CALCULATED PROPERTIES

• Acid pKa: 4.0521774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3415833
• LogD (pH = 7.4): -0.35024753
• Log P: 2.8015106
• Molar Refractivity: 72.6768 cm^3
• Polarizability: 23.287668 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%