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

• ChemBase ID: 803177
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: o1nc(nc1C(=O)O)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5BrN2O3/c10-6-4-2-1-3-5(6)7-11-8(9(13)14)15-12-7/h1-4H,(H,13,14)
• InChIKey: JWBAJBWGULXZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5193923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0014091787
• LogD (pH = 7.4): -0.68201244
• Log P: 2.887213
• Molar Refractivity: 66.4414 cm^3
• Polarizability: 21.103773 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%