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

• ChemBase ID: 18630
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: n1c(noc1CCCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
• InChIKey: ADZWCBJOLPWMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid; 4-[3-(4-Fluoro-phenyl)-[1,2,4]oxadiazol-5-yl]-butyric acid

Database IDs

• MDL Number: MFCD08133364
• PubChem SID: 160981937
• PubChem CID: 6488378

CALCULATED PROPERTIES

• Acid pKa: 4.1989684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4019439
• LogD (pH = 7.4): -0.3309292
• Log P: 2.721943
• Molar Refractivity: 72.2366 cm^3
• Polarizability: 23.358372 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%