2-[5-(4-fluorophenyl)-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl]acetic acid

• ChemBase ID: 248042
• Molecular Formular: C10H7FN2O4
• Molecular Mass: 238.1719832
• Monoisotopic Mass: 238.03898493
• SMILES: n1(nc(oc1=O)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(oc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O4/c11-7-3-1-6(2-4-7)9-12-13(5-8(14)15)10(16)17-9/h1-4H,5H2,(H,14,15)
• InChIKey: MWVSPYYEJYTGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-2-oxo-2,3-dihydro-1,3,4-oxadiazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
• Synonyms: [5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD06655503
• PubChem SID: 164303952
• PubChem CID: 2560682

CALCULATED PROPERTIES

• Acid pKa: 3.038592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9213072
• LogD (pH = 7.4): -1.9638566
• Log P: 1.5059713
• Molar Refractivity: 53.084 cm^3
• Polarizability: 20.027323 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.111

Product Information

• Purity: 95%