2-[4-(2-chloroacetyl)piperazin-1-yl]-2-phenylacetonitrile

• ChemBase ID: 252781
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: N1(C(=O)CCl)CCN(C(C#N)c2ccccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(c1ccccc1)C#N
• InChI: InChI=1S/C14H16ClN3O/c15-10-14(19)18-8-6-17(7-9-18)13(11-16)12-4-2-1-3-5-12/h1-5,13H,6-10H2
• InChIKey: HDKMGPJGVSWJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691135
• PubChem SID: 164308691
• PubChem CID: 16227418

CALCULATED PROPERTIES

• Acid pKa: 14.903162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2729908
• LogD (pH = 7.4): 1.2738775
• Log P: 1.2738888
• Molar Refractivity: 74.4844 cm^3
• Polarizability: 28.737461 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%