2-chloro-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 117797
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(c2c(ccc(c2)C)C)CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C14H19ClN2O/c1-11-3-4-12(2)13(9-11)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: PLBPWCXEWJXNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(2,5-dimethylphenyl)piperazine

Database IDs

• MDL Number: MFCD06741891
• PubChem SID: 162089408
• PubChem CID: 4741119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.711517
• LogD (pH = 7.4): 2.719389
• Log P: 2.7194903
• Molar Refractivity: 75.6435 cm^3
• Polarizability: 28.350145 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.978

Product Information

• Purity: 95+%