2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one dihydrochloride

• ChemBase ID: 268332
• Molecular Formular: C12H18Cl3N3O
• Molecular Mass: 326.64982
• Monoisotopic Mass: 325.05154525
• SMILES: N1(C(=O)CN)CCN(c2cc(Cl)ccc2)CC1.Cl.Cl
• Canonical SMILES: NCC(=O)N1CCN(CC1)c1cccc(c1)Cl.Cl.Cl
• InChI: InChI=1S/C12H16ClN3O.2ClH/c13-10-2-1-3-11(8-10)15-4-6-16(7-5-15)12(17)9-14;;/h1-3,8H,4-7,9,14H2;2*1H
• InChIKey: GJWMZWVVMMVZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone dihydrochloride
• Synonyms: 2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD16622087
• PubChem SID: 164324242
• PubChem CID: 47003284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6527245
• LogD (pH = 7.4): 0.03141397
• Log P: 0.8352184
• Molar Refractivity: 68.9724 cm^3
• Polarizability: 26.399609 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%