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

• ChemBase ID: 233737
• Molecular Formular: C11H8N2O5S
• Molecular Mass: 280.25662
• Monoisotopic Mass: 280.01539237
• SMILES: o1c(nnc1SCC(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8N2O5S/c14-9(15)4-19-11-13-12-10(18-11)6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
• InChIKey: ANWYZYDPQJWUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

Database IDs

• CAS Number: 67572-43-4
• MDL Number: MFCD03755726
• PubChem SID: 164289647
• PubChem CID: 1084438

CALCULATED PROPERTIES

• Acid pKa: 3.5301394
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.880876
• LogD (pH = 7.4): -2.2843583
• Log P: 1.0818058
• Molar Refractivity: 76.3165 cm^3
• Polarizability: 25.612652 Å^3
• Polar Surface Area: 94.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%