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

• ChemBase ID: 34619
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(oc(n1)N)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)N)(C)C
• InChI: InChI=1S/C6H11N3O/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
• InChIKey: WONCYNYJYMAVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69741-92-0
• MDL Number: MFCD09261284
• PubChem SID: 160997926
• PubChem CID: 13381393

CALCULATED PROPERTIES

• Acid pKa: 12.840374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7326105
• LogD (pH = 7.4): 0.7326093
• Log P: 0.73261076
• Molar Refractivity: 39.3004 cm^3
• Polarizability: 13.912221 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H11N3O

DETAILS

Sigma Aldrich - CBR00139

Other Notes
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Legal Information
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