5-tert-butyl-3-chloro-1,2,4-oxadiazole

• ChemBase ID: 248754
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: n1c(onc1Cl)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)Cl)(C)C
• InChI: InChI=1S/C6H9ClN2O/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3
• InChIKey: GXTQKAOBBISPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-3-chloro-1,2,4-oxadiazole
• IUPAC Traditional name: 5-tert-butyl-3-chloro-1,2,4-oxadiazole
• Synonyms: 5-tert-butyl-3-chloro-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD22547916
• PubChem SID: 164304664
• PubChem CID: 71758579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.482423
• LogD (pH = 7.4): 2.482423
• Log P: 2.482423
• Molar Refractivity: 40.3158 cm^3
• Polarizability: 14.838822 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%