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

• ChemBase ID: 807560
• Molecular Formular: C9H5ClN2O3
• Molecular Mass: 224.6006
• Monoisotopic Mass: 223.99886971
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5ClN2O3/c10-6-3-1-5(2-4-6)7-11-8(9(13)14)15-12-7/h1-4H,(H,13,14)
• InChIKey: NRVQSRYGSQYPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5199962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20566465
• LogD (pH = 7.4): -0.8895406
• Log P: 2.6796556
• Molar Refractivity: 63.6234 cm^3
• Polarizability: 20.06381 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%