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

• ChemBase ID: 273942
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(noc1N)C(C)(C)C
• Canonical SMILES: Nc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C6H11N3O/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H2,7,8,9)
• InChIKey: ILUUSWWGUOPVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11847817
• PubChem SID: 164329852
• PubChem CID: 13865597

CALCULATED PROPERTIES

• Acid pKa: 11.801204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9882833
• LogD (pH = 7.4): 1.9882708
• Log P: 1.9882873
• Molar Refractivity: 39.1746 cm^3
• Polarizability: 13.907484 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%