2-[(4-chlorophenyl)methyl]piperazine

• ChemBase ID: 807929
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: C1(CNCCN1)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CC1NCCNC1
• InChI: InChI=1S/C11H15ClN2/c12-10-3-1-9(2-4-10)7-11-8-13-5-6-14-11/h1-4,11,13-14H,5-8H2
• InChIKey: NCKDJZCVHKZFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]piperazine
• Synonyms: 2-(4-CHLORO-BENZYL)-PIPERAZINE

Database IDs

• CAS Number: 910444-99-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3132555
• LogD (pH = 7.4): 0.030223712
• Log P: 1.9481392
• Molar Refractivity: 59.2914 cm^3
• Polarizability: 23.64134 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%