2-chloro-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 251522
• Molecular Formular: C14H20Cl2N2O
• Molecular Mass: 303.2274
• Monoisotopic Mass: 302.09526863
• SMILES: N1(C(=O)CCl)CCN(Cc2c(C)cccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccccc1C.Cl
• InChI: InChI=1S/C14H19ClN2O.ClH/c1-12-4-2-3-5-13(12)11-16-6-8-17(9-7-16)14(18)10-15;/h2-5H,6-11H2,1H3;1H
• InChIKey: DOTWKYYDDWLAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444113
• PubChem SID: 164307432
• PubChem CID: 16336011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.82509863
• LogD (pH = 7.4): 1.9622142
• Log P: 2.0394218
• Molar Refractivity: 74.7164 cm^3
• Polarizability: 28.805405 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%
• Salt Data: HCl