2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 254766
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(C(c1ccccc1)(C)C)N1CCNCC1.Cl
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-14(2,12-6-4-3-5-7-12)13(17)16-10-8-15-9-11-16;/h3-7,15H,8-11H2,1-2H3;1H
• InChIKey: QPXLFDUBMQYJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-methyl-2-phenyl-1-(piperazin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-(2-methyl-2-phenylpropanoyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09863368
• PubChem SID: 164310676
• PubChem CID: 43810502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46037897
• LogD (pH = 7.4): 1.2536672
• Log P: 1.8144759
• Molar Refractivity: 68.8121 cm^3
• Polarizability: 27.072205 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.968

Product Information

• Purity: 95%