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

• ChemBase ID: 259677
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: c1(c(non1)N)C(C)(C)C
• Canonical SMILES: CC(c1nonc1N)(C)C
• InChI: InChI=1S/C6H11N3O/c1-6(2,3)4-5(7)9-10-8-4/h1-3H3,(H2,7,9)
• InChIKey: CLZPCLWZGOCFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11184683
• PubChem SID: 164315587
• PubChem CID: 28890575

CALCULATED PROPERTIES

• Acid pKa: 14.317041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2585292
• LogD (pH = 7.4): 1.2585292
• Log P: 1.2585293
• Molar Refractivity: 39.7364 cm^3
• Polarizability: 13.908013 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.36

Product Information

• Purity: 95%