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

• ChemBase ID: 252963
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: n1c(onc1c1ccncc1)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)Cl
• InChI: InChI=1S/C9H8ClN3O/c1-6(10)9-12-8(13-14-9)7-2-4-11-5-3-7/h2-6H,1H3
• InChIKey: SGJCXHRERCQSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691260
• PubChem SID: 164308873
• PubChem CID: 16227535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2243407
• LogD (pH = 7.4): 2.2248816
• Log P: 2.2248886
• Molar Refractivity: 63.6161 cm^3
• Polarizability: 20.362219 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%