N-(2-chlorophenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35424
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: C(=O)(Nc1c(Cl)cccc1)CN1CCNCC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CN1CCNCC1
• InChI: InChI=1S/C12H16ClN3O/c13-10-3-1-2-4-11(10)15-12(17)9-16-7-5-14-6-8-16/h1-4,14H,5-9H2,(H,15,17)
• InChIKey: PEUDTGQBHWMHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(2-Chlorophenyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD06655304
• PubChem SID: 160998731
• PubChem CID: 2531869

CALCULATED PROPERTIES

• Acid pKa: 12.217173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8477883
• LogD (pH = 7.4): -0.34717923
• Log P: 1.170571
• Molar Refractivity: 69.9102 cm^3
• Polarizability: 26.780205 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.008

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%