methyl 2-(3-chlorophenyl)-2-(piperazin-1-yl)acetate

• ChemBase ID: 239485
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1(C(N2CCNCC2)C(=O)OC)cc(Cl)ccc1
• Canonical SMILES: COC(=O)C(c1cccc(c1)Cl)N1CCNCC1
• InChI: InChI=1S/C13H17ClN2O2/c1-18-13(17)12(16-7-5-15-6-8-16)10-3-2-4-11(14)9-10/h2-4,9,12,15H,5-8H2,1H3
• InChIKey: IMFBBVXVVNFMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chlorophenyl)-2-(piperazin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-chlorophenyl)-2-(piperazin-1-yl)acetate
• Synonyms: methyl 2-(3-chlorophenyl)-2-(piperazin-1-yl)acetate

Database IDs

• MDL Number: MFCD12848727
• PubChem SID: 164295395
• PubChem CID: 54895316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2965094
• LogD (pH = 7.4): 0.017090855
• Log P: 1.8185925
• Molar Refractivity: 70.7599 cm^3
• Polarizability: 28.175137 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%