2-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase ID: 262237
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: c1(nc(no1)C)c1c(nccc1)Cl
• Canonical SMILES: Cc1noc(n1)c1cccnc1Cl
• InChI: InChI=1S/C8H6ClN3O/c1-5-11-8(13-12-5)6-3-2-4-10-7(6)9/h2-4H,1H3
• InChIKey: JFFDPZCKEBEAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC Traditional name: 2-chloro-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• Synonyms: 5-(2-chloropyridin-3-yl)-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD08273492
• PubChem SID: 164318147
• PubChem CID: 8027205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9807987
• LogD (pH = 7.4): 1.9807999
• Log P: 1.9808
• Molar Refractivity: 60.1093 cm^3
• Polarizability: 18.585915 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%