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

• ChemBase ID: 278038
• Molecular Formular: C8H6ClN3O
• Molecular Mass: 195.60574
• Monoisotopic Mass: 195.01993951
• SMILES: n1c(onc1C)c1cc(ncc1)Cl
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)Cl
• InChI: InChI=1S/C8H6ClN3O/c1-5-11-8(13-12-5)6-2-3-10-7(9)4-6/h2-4H,1H3
• InChIKey: PGOOYEJYEUZJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959240-51-8
• MDL Number: MFCD09864535
• PubChem SID: 164333948
• PubChem CID: 28064727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9807996
• LogD (pH = 7.4): 1.9808
• Log P: 1.9808
• Molar Refractivity: 60.1093 cm^3
• Polarizability: 18.568213 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): 1.208

Product Information

• Purity: 95%