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

• ChemBase ID: 247070
• Molecular Formular: C9H7N3O3S
• Molecular Mass: 237.23518
• Monoisotopic Mass: 237.0208121
• SMILES: n1c(noc1SCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CSc1onc(n1)c1cccnc1
• InChI: InChI=1S/C9H7N3O3S/c13-7(14)5-16-9-11-8(12-15-9)6-2-1-3-10-4-6/h1-4H,5H2,(H,13,14)
• InChIKey: QRZFAZFERDAIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259873
• PubChem SID: 164302980
• PubChem CID: 62955994

CALCULATED PROPERTIES

• Acid pKa: 3.344993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41089818
• LogD (pH = 7.4): -1.9193664
• Log P: 0.79237497
• Molar Refractivity: 68.3927 cm^3
• Polarizability: 22.197763 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.574

Product Information

• Purity: 95%