4-(2-chloroacetyl)-N-phenylpiperazine-1-carboxamide

• ChemBase ID: 251789
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: C(=O)(N1CCN(C(=O)CCl)CC1)Nc1ccccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H16ClN3O2/c14-10-12(18)16-6-8-17(9-7-16)13(19)15-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,19)
• InChIKey: HCMUFRJGPVGTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-N-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-(2-chloroacetyl)-N-phenylpiperazine-1-carboxamide
• Synonyms: 4-(chloroacetyl)-N-phenylpiperazine-1-carboxamide

Database IDs

• MDL Number: MFCD08444180
• PubChem SID: 164307699
• PubChem CID: 16227020

CALCULATED PROPERTIES

• Acid pKa: 13.408954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9361205
• LogD (pH = 7.4): 0.9361201
• Log P: 0.9361205
• Molar Refractivity: 74.4656 cm^3
• Polarizability: 27.90811 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%