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

• ChemBase ID: 33599
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(noc1C(C)(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)C(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(15-18-12)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: MBIYSPGKWLJPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026875
• PubChem SID: 160996906
• PubChem CID: 25219299

CALCULATED PROPERTIES

• Acid pKa: 3.7237134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9277318
• LogD (pH = 7.4): 0.3740346
• Log P: 3.7046278
• Molar Refractivity: 77.4845 cm^3
• Polarizability: 25.345707 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false