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

• ChemBase ID: 33591
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C12H10N2O3/c15-12(16)9-5-1-7(2-6-9)10-13-11(17-14-10)8-3-4-8/h1-2,5-6,8H,3-4H2,(H,15,16)
• InChIKey: VNTDAESCEVFXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-27-3
• MDL Number: MFCD08691678
• PubChem SID: 160996898
• PubChem CID: 25219293

CALCULATED PROPERTIES

• Acid pKa: 3.723787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86745447
• LogD (pH = 7.4): -0.6862807
• Log P: 2.6442792
• Molar Refractivity: 71.1813 cm^3
• Polarizability: 22.795599 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