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

• ChemBase ID: 266709
• Molecular Formular: C11H9IN2O3
• Molecular Mass: 344.10523
• Monoisotopic Mass: 343.96579016
• SMILES: c1(nnc(o1)CCC(=O)O)c1c(I)cccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1ccccc1I
• InChI: InChI=1S/C11H9IN2O3/c12-8-4-2-1-3-7(8)11-14-13-9(17-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
• InChIKey: GYNVBDWLTVCMBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12829766
• PubChem SID: 164322619
• PubChem CID: 47002802

CALCULATED PROPERTIES

• Acid pKa: 3.6976888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05528697
• LogD (pH = 7.4): -1.4500757
• Log P: 1.8563278
• Molar Refractivity: 80.7817 cm^3
• Polarizability: 27.073103 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%