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

• ChemBase ID: 268729
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(oc(n1)CCl)C(C)C
• Canonical SMILES: ClCc1nnc(o1)C(C)C
• InChI: InChI=1S/C6H9ClN2O/c1-4(2)6-9-8-5(3-7)10-6/h4H,3H2,1-2H3
• InChIKey: UCGJAQHFSXERIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3914-46-3
• MDL Number: MFCD08059899
• PubChem SID: 164324639
• PubChem CID: 23462198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9816809
• LogD (pH = 7.4): 0.9816809
• Log P: 0.9816809
• Molar Refractivity: 39.8196 cm^3
• Polarizability: 14.649719 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%; 98%