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

• ChemBase ID: 248407
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(onc1N)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)N)(C)C
• InChI: InChI=1S/C6H11N3O/c1-6(2,3)4-8-5(7)9-10-4/h1-3H3,(H2,7,9)
• InChIKey: VAYGOKAONCMZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11847812
• PubChem SID: 164304317
• PubChem CID: 13269172

CALCULATED PROPERTIES

• Acid pKa: 13.437549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4237309
• LogD (pH = 7.4): 1.4237324
• Log P: 1.4237328
• Molar Refractivity: 39.4636 cm^3
• Polarizability: 13.906931 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%