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

• ChemBase ID: 252496
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(c1c(Cl)cccc1)(N1CCNCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)N1CCNCC1
• InChI: InChI=1S/C13H17ClN2O2/c1-18-13(17)12(16-8-6-15-7-9-16)10-4-2-3-5-11(10)14/h2-5,12,15H,6-9H2,1H3
• InChIKey: GYRDXASVBKXBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444354
• PubChem SID: 164308406
• PubChem CID: 16227248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.296505
• LogD (pH = 7.4): 0.017094014
• Log P: 1.8185925
• Molar Refractivity: 70.7599 cm^3
• Polarizability: 28.180403 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%