methyl 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetate

• ChemBase ID: 256095
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(C(C(=O)OC)c2ccc(cc2)Cl)CCNCC1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C13H17ClN2O2/c1-18-13(17)12(16-8-6-15-7-9-16)10-2-4-11(14)5-3-10/h2-5,12,15H,6-9H2,1H3
• InChIKey: IEHFYAQJHKFHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(4-chlorophenyl)-2-(piperazin-1-yl)acetate
• Synonyms: methyl (4-chlorophenyl)(piperazin-1-yl)acetate

Database IDs

• MDL Number: MFCD10686753
• PubChem SID: 164312005
• PubChem CID: 43810611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2965008
• LogD (pH = 7.4): 0.017096307
• Log P: 1.8185925
• Molar Refractivity: 70.7599 cm^3
• Polarizability: 28.174385 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.472

Product Information

• Purity: 95%