2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 254653
• Molecular Formular: C12H18Cl3N3O
• Molecular Mass: 326.64982
• Monoisotopic Mass: 325.05154525
• SMILES: N1(C(C(=O)N)c2ccc(cc2)Cl)CCNCC1.Cl.Cl
• Canonical SMILES: NC(=O)C(c1ccc(cc1)Cl)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16ClN3O.2ClH/c13-10-3-1-9(2-4-10)11(12(14)17)16-7-5-15-6-8-16;;/h1-4,11,15H,5-8H2,(H2,14,17);2*1H
• InChIKey: VJGGSNIPVPIZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD18838618
• PubChem SID: 164310563
• PubChem CID: 51111173

CALCULATED PROPERTIES

• Acid pKa: 15.158768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.152165
• LogD (pH = 7.4): -0.65057033
• Log P: 0.86575586
• Molar Refractivity: 67.813 cm^3
• Polarizability: 26.772398 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%