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

• ChemBase ID: 122637
• Molecular Formular: C9H5FN2O3
• Molecular Mass: 208.1460032
• Monoisotopic Mass: 208.02842025
• SMILES: n1c(onc1c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5FN2O3/c10-6-4-2-1-3-5(6)7-11-8(9(13)14)15-12-7/h1-4H,(H,13,14)
• InChIKey: JJHUTISCONIKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216990
• PubChem CID: 17571612

CALCULATED PROPERTIES

• Acid pKa: 2.5185246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.624061
• LogD (pH = 7.4): -1.3068298
• Log P: 2.262438
• Molar Refractivity: 59.035 cm^3
• Polarizability: 17.914394 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%