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

• ChemBase ID: 17054
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(c2c(cccc2)Cl)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-8-4-2-1-3-7(8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: KZPZGRUXMCHZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl)propanoic acid; 3-[3-(2-Chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-propionic acid

Database IDs

• MDL Number: MFCD05861396
• PubChem SID: 160980361
• PubChem CID: 667176

CALCULATED PROPERTIES

• Acid pKa: 4.224541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4231157
• LogD (pH = 7.4): -0.31564432
• Log P: 2.718921
• Molar Refractivity: 72.224 cm^3
• Polarizability: 23.726398 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false