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

• ChemBase ID: 279705
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(onc1CCl)c1ncccc1
• Canonical SMILES: ClCc1noc(n1)c1ccccn1
• InChI: InChI=1S/C8H6ClN3O/c9-5-7-11-8(13-12-7)6-3-1-2-4-10-6/h1-4H,5H2
• InChIKey: RTMRFJFUZOPGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444797
• PubChem SID: 164335615
• PubChem CID: 16228234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0875058
• LogD (pH = 7.4): 2.0875058
• Log P: 2.0875058
• Molar Refractivity: 58.6244 cm^3
• Polarizability: 18.543936 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%