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

• ChemBase ID: 253023
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: n1c(oc(n1)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O3/c12-8-3-1-7(2-4-8)11-14-13-9(17-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: HELDFADNDFRXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09880471
• PubChem SID: 164308933
• PubChem CID: 28344883

CALCULATED PROPERTIES

• Acid pKa: 4.2296133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24072719
• LogD (pH = 7.4): -1.4816625
• Log P: 1.531428
• Molar Refractivity: 72.224 cm^3
• Polarizability: 23.713375 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.816

Product Information

• Purity: 95%