3-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

• ChemBase ID: 255834
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1c(noc1CCC(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H16N2O3/c1-9(2)10-3-5-11(6-4-10)14-15-12(19-16-14)7-8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: USRRUTHAHNHWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid
• IUPAC Traditional name: 3-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

Database IDs

• MDL Number: MFCD08133372
• PubChem SID: 164311744
• PubChem CID: 16228688

CALCULATED PROPERTIES

• Acid pKa: 4.4094353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.259618
• LogD (pH = 7.4): 0.4889454
• Log P: 3.3827097
• Molar Refractivity: 81.61 cm^3
• Polarizability: 27.206232 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.55

Product Information

• Purity: 95%