4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 279385
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1c(noc1CC(C)(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CC(C)(C)C
• InChI: InChI=1S/C14H16N2O3/c1-14(2,3)8-11-15-12(16-19-11)9-4-6-10(7-5-9)13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: KSEHZKAQRMOVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13438190
• PubChem SID: 164335295
• PubChem CID: 54595268

CALCULATED PROPERTIES

• Acid pKa: 3.7238832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8906733
• LogD (pH = 7.4): 0.33688858
• Log P: 3.6674054
• Molar Refractivity: 82.0337 cm^3
• Polarizability: 27.181623 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 3.549

Product Information

• Purity: 95%