3-[5-(1-chloroethyl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 253005
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(noc1C(Cl)C)c1cnccc1
• Canonical SMILES: CC(c1onc(n1)c1cccnc1)Cl
• InChI: InChI=1S/C9H8ClN3O/c1-6(10)9-12-8(13-14-9)7-3-2-4-11-5-7/h2-6H,1H3
• InChIKey: WLYCMJSCVOQDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-chloroethyl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(1-chloroethyl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 3-[5-(1-chloroethyl)-1,2,4-oxadiazol-3-yl]pyridine

Database IDs

• MDL Number: MFCD08691287
• PubChem SID: 164308915
• PubChem CID: 16227561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.219114
• LogD (pH = 7.4): 2.2248151
• Log P: 2.2248886
• Molar Refractivity: 63.6161 cm^3
• Polarizability: 20.363695 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%