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

• ChemBase ID: 267334
• Molecular Formular: C11H8BrFN2O3
• Molecular Mass: 315.0952232
• Monoisotopic Mass: 313.97023235
• SMILES: c1(nnc(o1)CCC(=O)O)c1c(ccc(c1)F)Br
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1cc(F)ccc1Br
• InChI: InChI=1S/C11H8BrFN2O3/c12-8-2-1-6(13)5-7(8)11-15-14-9(18-11)3-4-10(16)17/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: NIKAYOLXDOLAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12871768
• PubChem SID: 164323244
• PubChem CID: 47002996

CALCULATED PROPERTIES

• Acid pKa: 3.6439383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014116485
• LogD (pH = 7.4): -1.4883598
• Log P: 1.8388379
• Molar Refractivity: 75.2584 cm^3
• Polarizability: 24.570211 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%