3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile

• ChemBase ID: 117857
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: o1c(nnc1N)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnc(o1)N
• InChI: InChI=1S/C9H6N4O/c10-5-6-2-1-3-7(4-6)8-12-13-9(11)14-8/h1-4H,(H2,11,13)
• InChIKey: NBSLHZOUTRJQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile
• IUPAC Traditional name: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile
• Synonyms: 3-(5-amino-1,3,4-oxadiazol-2-yl)benzonitrile

Database IDs

• CAS Number: 1016521-87-1
• MDL Number: MFCD09804065
• PubChem SID: 162098604
• PubChem CID: 20116621

CALCULATED PROPERTIES

• Acid pKa: 12.88643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6908759
• LogD (pH = 7.4): 0.6908747
• Log P: 0.690876
• Molar Refractivity: 61.9805 cm^3
• Polarizability: 18.695192 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Partition Coefficient: 1.921
• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%; 95+%