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

• ChemBase ID: 265914
• Molecular Formular: C12H11IN2O3
• Molecular Mass: 358.13181
• Monoisotopic Mass: 357.98144022
• SMILES: c1(nnc(o1)CCCC(=O)O)c1c(I)cccc1
• Canonical SMILES: OC(=O)CCCc1nnc(o1)c1ccccc1I
• InChI: InChI=1S/C12H11IN2O3/c13-9-5-2-1-4-8(9)12-15-14-10(18-12)6-3-7-11(16)17/h1-2,4-5H,3,6-7H2,(H,16,17)
• InChIKey: NQIJYLVZUJNRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12829795
• PubChem SID: 164321824
• PubChem CID: 47002543

CALCULATED PROPERTIES

• Acid pKa: 3.7174826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51897925
• LogD (pH = 7.4): -0.9974493
• Log P: 2.3008964
• Molar Refractivity: 85.3827 cm^3
• Polarizability: 28.875322 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%