2-{3-[2-(phenylamino)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile

• ChemBase ID: 238517
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n1c(noc1CC#N)CCNc1ccccc1
• Canonical SMILES: N#CCc1onc(n1)CCNc1ccccc1
• InChI: InChI=1S/C12H12N4O/c13-8-6-12-15-11(16-17-12)7-9-14-10-4-2-1-3-5-10/h1-5,14H,6-7,9H2
• InChIKey: GBUREMQPPBBZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(phenylamino)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• IUPAC Traditional name: 2-{3-[2-(phenylamino)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• Synonyms: [3-(2-anilinoethyl)-1,2,4-oxadiazol-5-yl]acetonitrile

Database IDs

• MDL Number: MFCD06655158
• PubChem SID: 164294427
• PubChem CID: 3471859

CALCULATED PROPERTIES

• Acid pKa: 9.946588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6907445
• LogD (pH = 7.4): 1.759763
• Log P: 1.7619659
• Molar Refractivity: 65.4547 cm^3
• Polarizability: 23.319408 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%