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

• ChemBase ID: 294336
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: CC(c1nnco1)(C)C
• Canonical SMILES: CC(c1ocnn1)(C)C
• InChI: InChI=1S/C6H10N2O/c1-6(2,3)5-8-7-4-9-5/h4H,1-3H3
• InChIKey: SETCKKFZFOFBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 251540-53-1
• MDL Number: MFCD08689904
• PubChem SID: 180679867
• PubChem CID: 11412377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8772867
• LogD (pH = 7.4): 0.8772867
• Log P: 0.8772867
• Molar Refractivity: 35.1267 cm^3
• Polarizability: 12.750454 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%