2-chloro-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 242244
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3
• InChIKey: DVBSBXBABNLMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06370772
• PubChem SID: 164298154
• PubChem CID: 2454965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.96654516
• LogD (pH = 7.4): 1.9837508
• Log P: 2.0394218
• Molar Refractivity: 74.7164 cm^3
• Polarizability: 28.805183 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%