3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 261554
• Molecular Formular: C9H7BrN2O3S
• Molecular Mass: 303.13248
• Monoisotopic Mass: 301.93607509
• SMILES: c1(nc(on1)CCC(=O)O)c1cc(cs1)Br
• Canonical SMILES: OC(=O)CCc1onc(n1)c1scc(c1)Br
• InChI: InChI=1S/C9H7BrN2O3S/c10-5-3-6(16-4-5)9-11-7(15-12-9)1-2-8(13)14/h3-4H,1-2H2,(H,13,14)
• InChIKey: PYAKZMXFESFQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD12912921
• PubChem SID: 164317464
• PubChem CID: 45791831

CALCULATED PROPERTIES

• Acid pKa: 3.3676538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4454229
• LogD (pH = 7.4): -0.89073706
• Log P: 2.5661094
• Molar Refractivity: 71.9319 cm^3
• Polarizability: 23.582031 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%