2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase ID: 268507
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(onc1C(C)(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(18-15-12)8-6-4-5-7-9(8)11(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: PHDHRVFFYFFTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid

Database IDs

• MDL Number: MFCD11543487
• PubChem SID: 164324417
• PubChem CID: 29078211

CALCULATED PROPERTIES

• Acid pKa: 2.9577842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.198311
• LogD (pH = 7.4): 0.17087625
• Log P: 3.7046278
• Molar Refractivity: 77.3587 cm^3
• Polarizability: 25.352646 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%