5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115803
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: o1c(nnc1CC(C)C)N
• Canonical SMILES: CC(Cc1nnc(o1)N)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)
• InChIKey: KGTZRGLLNSCJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-isobutyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 69741-90-8
• MDL Number: MFCD09041824
• PubChem SID: 162101149
• PubChem CID: 16768260

CALCULATED PROPERTIES

• Acid pKa: 12.934331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36519742
• LogD (pH = 7.4): 0.36519673
• Log P: 0.36519793
• Molar Refractivity: 39.3745 cm^3
• Polarizability: 13.912727 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.837
• Hydrophobicity(logP): 0.706

Product Information

• Purity: 95%; 95+%