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

• ChemBase ID: 803296
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: o1c(nnc1c1cc(ccc1)Br)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C9H5BrN2O3/c10-6-3-1-2-5(4-6)7-11-12-8(15-7)9(13)14/h1-4H,(H,13,14)
• InChIKey: WYIYMPKFUVVWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.589897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0338058
• LogD (pH = 7.4): -1.7239562
• Log P: 1.7833362
• Molar Refractivity: 66.4414 cm^3
• Polarizability: 21.100487 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%