2-[(3-chlorophenyl)methyl]piperazine

• ChemBase ID: 807926
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: C1(CNCCN1)Cc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)CC1CNCCN1
• InChI: InChI=1S/C11H15ClN2/c12-10-3-1-2-9(6-10)7-11-8-13-4-5-14-11/h1-3,6,11,13-14H,4-5,7-8H2
• InChIKey: FGMMWOBJNDJCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]piperazine
• Synonyms: 2-(3-CHLORO-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 910444-97-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3035251
• LogD (pH = 7.4): 0.04979655
• Log P: 1.9481392
• Molar Refractivity: 59.2914 cm^3
• Polarizability: 23.643908 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%