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

• ChemBase ID: 57780
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: c1(nc(on1)CCCC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C12H11ClN2O3/c13-9-5-2-1-4-8(9)12-14-10(18-15-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
• InChIKey: FWFICMBNADKWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid; 4-[3-(2-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-butanoic acid

Database IDs

• CAS Number: 827014-22-2
• MDL Number: MFCD06624152
• PubChem SID: 162062543
• PubChem CID: 2969353

CALCULATED PROPERTIES

• Acid pKa: 4.2319713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8503723
• LogD (pH = 7.4): 0.10997056
• Log P: 3.1391602
• Molar Refractivity: 76.825 cm^3
• Polarizability: 25.552067 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false