2-[4-(4-chlorophenyl)piperazin-1-yl]acetonitrile

• ChemBase ID: 239952
• Molecular Formular: C12H14ClN3
• Molecular Mass: 235.71266
• Monoisotopic Mass: 235.08762514
• SMILES: N1(c2ccc(cc2)Cl)CCN(CC1)CC#N
• Canonical SMILES: N#CCN1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN3/c13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h1-4H,6-10H2
• InChIKey: UHLXRDKLCQLGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)piperazin-1-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)piperazin-1-yl]acetonitrile
• Synonyms: 2-[4-(4-chlorophenyl)piperazin-1-yl]acetonitrile

Database IDs

• MDL Number: MFCD09959869
• PubChem SID: 164295862
• PubChem CID: 43135350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.04933
• LogD (pH = 7.4): 2.068141
• Log P: 2.068386
• Molar Refractivity: 66.4054 cm^3
• Polarizability: 25.009178 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%