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

• ChemBase ID: 117794
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(C(=O)CCl)CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C13H17ClN2O/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
• InChIKey: LWXVGFPRFDLRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06741977
• PubChem SID: 162098052
• PubChem CID: 4741226

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

• Partition Coefficient: 1.682

Product Information

• Purity: 95+%