2-chloro-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 250697
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: N1(C(=O)CCl)CCN(CC1)C/C=C/c1ccccc1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C15H19ClN2O.ClH/c16-13-15(19)18-11-9-17(10-12-18)8-4-7-14-5-2-1-3-6-14;/h1-7H,8-13H2;1H/b7-4+
• InChIKey: MIOZZVGBBMQHMW-KQGICBIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-[(2E)-3-phenylprop-2-enyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD07686063
• PubChem SID: 164306607
• PubChem CID: 12563666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5264463
• LogD (pH = 7.4): 2.119438
• Log P: 2.135916
• Molar Refractivity: 79.9938 cm^3
• Polarizability: 30.556366 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%
• Salt Data: HCl