2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 266969
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N1(C(=O)CN)CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: NCC(=O)N1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H16ClN3O/c13-10-1-3-11(4-2-10)15-5-7-16(8-6-15)12(17)9-14/h1-4H,5-9,14H2
• InChIKey: TZTUJDIMXLUCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
• Synonyms: 2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD11164468
• PubChem SID: 164322879
• PubChem CID: 22633065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6533476
• LogD (pH = 7.4): 0.03140612
• Log P: 0.8352184
• Molar Refractivity: 68.9724 cm^3
• Polarizability: 26.387693 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%