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

• ChemBase ID: 115802
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: o1c(nnc1CCC=C)N
• Canonical SMILES: Nc1nnc(o1)CCC=C
• InChI: InChI=1S/C6H9N3O/c1-2-3-4-5-8-9-6(7)10-5/h2H,1,3-4H2,(H2,7,9)
• InChIKey: FCBUPIUJNJNYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1219827-75-4
• MDL Number: MFCD16652956
• PubChem SID: 162101380
• PubChem CID: 49657839

CALCULATED PROPERTIES

• Acid pKa: 12.925788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.218759
• LogD (pH = 7.4): 0.21875829
• Log P: 0.2187595
• Molar Refractivity: 39.471 cm^3
• Polarizability: 13.66296 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.274

Product Information

• Purity: 95+%