2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 231101
• Molecular Formular: C10H7ClN2O3S
• Molecular Mass: 270.69218
• Monoisotopic Mass: 269.98659077
• SMILES: o1c(nnc1SCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7ClN2O3S/c11-7-3-1-6(2-4-7)9-12-13-10(16-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: URXRQPSQQUXGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: [5-(4-Chloro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid

Database IDs

• CAS Number: 49809-28-1
• MDL Number: MFCD02168632
• PubChem SID: 164287011
• PubChem CID: 865834

CALCULATED PROPERTIES

• Acid pKa: 3.816449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37630624
• LogD (pH = 7.4): -1.1921346
• Log P: 2.062617
• Molar Refractivity: 75.3544 cm^3
• Polarizability: 24.978815 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%