2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 252394
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(C(=O)CCl)CCN(c2cc(ccc2)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)C.Cl
• InChI: InChI=1S/C13H17ClN2O.ClH/c1-11-3-2-4-12(9-11)15-5-7-16(8-6-15)13(17)10-14;/h2-4,9H,5-8,10H2,1H3;1H
• InChIKey: PLPSGSSBSPETLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(3-methylphenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09834090
• PubChem SID: 164308304
• PubChem CID: 42926976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2007244
• LogD (pH = 7.4): 2.206001
• Log P: 2.2060688
• Molar Refractivity: 70.6023 cm^3
• Polarizability: 26.588726 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%
• Salt Data: HCl