2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile

• ChemBase ID: 270231
• Molecular Formular: C12H14BrN3
• Molecular Mass: 280.16366
• Monoisotopic Mass: 279.03710946
• SMILES: N1(C(C#N)c2ccc(cc2)Br)CCNCC1
• Canonical SMILES: N#CC(c1ccc(cc1)Br)N1CCNCC1
• InChI: InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2
• InChIKey: XVWJNCXBTLEMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile
• Synonyms: 2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09816843
• PubChem SID: 164326141
• PubChem CID: 20116122

CALCULATED PROPERTIES

• Acid pKa: 14.6652355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2192469
• LogD (pH = 7.4): 0.095430754
• Log P: 1.8953553
• Molar Refractivity: 67.7881 cm^3
• Polarizability: 26.267097 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%