3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

• ChemBase ID: 41481
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: c1cc(cc(c1)c1nc(on1)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-16-9(20-17-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
• InChIKey: UMGPLJPLLMMYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid
• Synonyms: 3-{3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid; 3-(3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD03787716
• PubChem SID: 162046244
• PubChem CID: 1478022

CALCULATED PROPERTIES

• Acid pKa: 4.133494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6508479
• LogD (pH = 7.4): -0.065260686
• Log P: 3.0330567
• Molar Refractivity: 73.3929 cm^3
• Polarizability: 23.100342 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%