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

• ChemBase ID: 115838
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: o1c(nnc1N)C1CC=CCC1
• Canonical SMILES: Nc1nnc(o1)C1CCC=CC1
• InChI: InChI=1S/C8H11N3O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H2,9,11)
• InChIKey: UVIGTGJSSFKAIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-3-en-1-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(cyclohex-3-en-1-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-cyclohex-3-en-1-yl-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1248907-30-3
• MDL Number: MFCD16652970
• PubChem SID: 162101476
• PubChem CID: 49657857

CALCULATED PROPERTIES

• Polarizability: 16.607191 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.835232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6846545
• LogD (pH = 7.4): 0.6846534
• Log P: 0.6846549
• Molar Refractivity: 47.9168 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.291

Product Information

• Purity: 95+%