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

• ChemBase ID: 268505
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(onc1C(C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CC(c1noc(n1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-7(2)10-13-11(17-14-10)8-5-3-4-6-9(8)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: HZJVKRDRINUWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11203665
• PubChem SID: 164324415
• PubChem CID: 29078373

CALCULATED PROPERTIES

• Acid pKa: 2.957895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60848564
• LogD (pH = 7.4): -0.41902593
• Log P: 3.1147134
• Molar Refractivity: 72.8577 cm^3
• Polarizability: 23.51868 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%