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

• ChemBase ID: 53963
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(c2ncccc2)noc(n1)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
• InChIKey: JMMBCYRZDCWVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90002-06-5
• MDL Number: MFCD08729256
• PubChem SID: 162058726
• PubChem CID: 15133766

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: 58.7502 cm^3
• Polarizability: 18.542095 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.961

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%