3-(chloromethyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 262924
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(onc1CCl)C(C)C
• Canonical SMILES: ClCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)9-10-6/h4H,3H2,1-2H3
• InChIKey: CHNMYSFXOVDDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-isopropyl-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-isopropyl-1,2,4-oxadiazole; 3-(chloromethyl)-5-(propan-2-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 189130-87-8
• MDL Number: MFCD09864313
• PubChem SID: 164318834
• PubChem CID: 18332320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2764516
• LogD (pH = 7.4): 2.2764516
• Log P: 2.2764516
• Molar Refractivity: 39.6938 cm^3
• Polarizability: 14.649758 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%