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

• ChemBase ID: 252110
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(C(C(=O)OCC)c2ccc(cc2)Cl)CCNCC1
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C14H19ClN2O2/c1-2-19-14(18)13(17-9-7-16-8-10-17)11-3-5-12(15)6-4-11/h3-6,13,16H,2,7-10H2,1H3
• InChIKey: BYMTYIQWJHLTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07852051
• PubChem SID: 164308020
• PubChem CID: 16227100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9397017
• LogD (pH = 7.4): 0.37389868
• Log P: 2.1754005
• Molar Refractivity: 75.5085 cm^3
• Polarizability: 30.012114 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%