5-cyclobutyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34631
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C1CCC1c1oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C6H9N3O/c7-6-9-8-5(10-6)4-2-1-3-4/h4H,1-3H2,(H2,7,9)
• InChIKey: XJOJXINBSJBDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-cyclobutyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Cyclobutyl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 89464-84-6
• MDL Number: MFCD09815578
• PubChem SID: 160997938
• PubChem CID: 20120913

CALCULATED PROPERTIES

• Acid pKa: 12.863546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15743838
• LogD (pH = 7.4): 0.1574378
• Log P: 0.15743922
• Molar Refractivity: 37.5982 cm^3
• Polarizability: 13.205912 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%