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

• ChemBase ID: 231290
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: o1c(nnc1SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc(o1)SCC(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-16-8-4-2-7(3-5-8)10-12-13-11(17-10)18-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: ZMQTYWWCRZSQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84160-41-8
• MDL Number: MFCD02741510
• PubChem SID: 164287200
• PubChem CID: 2413801

CALCULATED PROPERTIES

• Acid pKa: 3.807194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39434728
• LogD (pH = 7.4): -1.9581634
• Log P: 1.300901
• Molar Refractivity: 77.0128 cm^3
• Polarizability: 25.589033 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 143°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%