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

• ChemBase ID: 33592
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(noc1C(C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(c1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-7(2)11-13-10(14-17-11)8-3-5-9(6-4-8)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: ZUZOSTFYGLSNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-28-4
• MDL Number: MFCD08691677
• PubChem SID: 160996899
• PubChem CID: 25219294

CALCULATED PROPERTIES

• Acid pKa: 3.7238133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3379138
• LogD (pH = 7.4): -0.21583481
• Log P: 3.1147134
• Molar Refractivity: 72.9835 cm^3
• Polarizability: 23.511787 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