5-(propan-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34600
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(oc(n1)N)C(C)C
• Canonical SMILES: CC(c1nnc(o1)N)C
• InChI: InChI=1S/C5H9N3O/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3,(H2,6,8)
• InChIKey: IIOLDHZNWWMEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-isopropyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Isopropyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 65283-97-8
• MDL Number: MFCD09042012
• PubChem SID: 160997907
• PubChem CID: 12866706

CALCULATED PROPERTIES

• Acid pKa: 12.906298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1765958
• LogD (pH = 7.4): 0.17659517
• Log P: 0.17659645
• Molar Refractivity: 34.7994 cm^3
• Polarizability: 12.090276 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.177

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%