2-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 16544
• Molecular Formular: C10H7FN2O3S
• Molecular Mass: 254.2375832
• Monoisotopic Mass: 254.01614131
• SMILES: c1(c2ccc(cc2)F)oc(nn1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O3S/c11-7-3-1-6(2-4-7)9-12-13-10(16-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: HIAAWEVGYSBOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: [5-(4-Fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD02741504
• PubChem SID: 160979851
• PubChem CID: 865308

CALCULATED PROPERTIES

• Acid pKa: 3.700476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1970736
• LogD (pH = 7.4): -1.7040076
• Log P: 1.6012743
• Molar Refractivity: 70.766 cm^3
• Polarizability: 22.808441 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.727

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%