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

• ChemBase ID: 259073
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: o1c(nnc1SCC(=O)O)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CSc1nnc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H10N2O3S/c17-12(18)8-20-14-16-15-13(19-14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,17,18)
• InChIKey: BZUCBECNLJAGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857935
• PubChem SID: 164314983
• PubChem CID: 9484326

CALCULATED PROPERTIES

• Acid pKa: 4.183425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1136644
• LogD (pH = 7.4): -0.5966167
• Log P: 2.448049
• Molar Refractivity: 86.9998 cm^3
• Polarizability: 30.497692 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%