1-phenyl-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 252061
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(=O)(CN1CCNCC1)c1ccccc1.Cl.Cl
• Canonical SMILES: O=C(c1ccccc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N2O.2ClH/c15-12(11-4-2-1-3-5-11)10-14-8-6-13-7-9-14;;/h1-5,13H,6-10H2;2*1H
• InChIKey: QQJAPLOTJCBGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-phenyl-2-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 1-phenyl-2-piperazin-1-ylethanone dihydrochloride

Database IDs

• CAS Number: 41298-98-0
• MDL Number: MFCD02671139
• PubChem SID: 164307971
• PubChem CID: 23080512

CALCULATED PROPERTIES

• Acid pKa: 17.027662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2024407
• LogD (pH = 7.4): -0.8223025
• Log P: 0.88646346
• Molar Refractivity: 60.6452 cm^3
• Polarizability: 23.762419 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%
• Salt Data: 2HCl