5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 277764
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: c1(nc(on1)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1c1onc(n1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-6-4-2-1-3-5(6)8-11-7(9(13)14)12-15-8/h1-4H,(H,13,14)
• InChIKey: OGSZRKMKBNNYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-(2-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027682
• PubChem SID: 164333674
• PubChem CID: 53418229

CALCULATED PROPERTIES

• Acid pKa: 3.5078483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6939074
• LogD (pH = 7.4): -0.73532116
• Log P: 2.6796556
• Molar Refractivity: 63.4976 cm^3
• Polarizability: 20.081156 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%