2-butyl-1,3,4-oxadiazole

• ChemBase ID: 287893
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: CCCCc1nnco1
• Canonical SMILES: CCCCc1nnco1
• InChI: InChI=1S/C6H10N2O/c1-2-3-4-6-8-7-5-9-6/h5H,2-4H2,1H3
• InChIKey: XHCHMADWQJKRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944892-25-5
• MDL Number: MFCD09755520
• PubChem SID: 180673424
• PubChem CID: 10701836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66742337
• LogD (pH = 7.4): 0.6674234
• Log P: 0.6674234
• Molar Refractivity: 35.2532 cm^3
• Polarizability: 12.751052 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%