5-butyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 258967
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: o1c(nnc1CCCC)N
• Canonical SMILES: CCCCc1nnc(o1)N
• InChI: InChI=1S/C6H11N3O/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3,(H2,7,9)
• InChIKey: JANUDBLANRHSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 2-amino-5-BU-1,3,4-oxadiazole
• Synonyms: 5-butyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 52838-38-7
• MDL Number: MFCD09261277
• PubChem SID: 164314877
• PubChem CID: 12866707

CALCULATED PROPERTIES

• Acid pKa: 12.951748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.522747
• LogD (pH = 7.4): 0.5227463
• Log P: 0.5227475
• Molar Refractivity: 39.4269 cm^3
• Polarizability: 13.9127865 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%