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

• ChemBase ID: 235874
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(noc1c1ccc(C(=O)O)cc1)C1CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1onc(n1)C1CC1
• InChI: InChI=1S/C12H10N2O3/c15-12(16)9-5-3-8(4-6-9)11-13-10(14-17-11)7-1-2-7/h3-7H,1-2H2,(H,15,16)
• InChIKey: XDMDJHYHYBFBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17603895
• PubChem SID: 164291784
• PubChem CID: 44220391

CALCULATED PROPERTIES

• Acid pKa: 3.6834247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8283569
• LogD (pH = 7.4): -0.70401984
• Log P: 2.6442792
• Molar Refractivity: 71.0555 cm^3
• Polarizability: 22.79693 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%