(2S)-2-[(2-chlorophenyl)methyl]piperazine

• ChemBase ID: 807924
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: [C@@H]1(CNCCN1)Cc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1C[C@H]1CNCCN1
• InChI: InChI=1S/C11H15ClN2/c12-11-4-2-1-3-9(11)7-10-8-13-5-6-14-10/h1-4,10,13-14H,5-8H2/t10-/m0/s1
• InChIKey: YIDUPSWRBVVZKN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 612502-44-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2804196
• LogD (pH = 7.4): 0.09857663
• Log P: 1.9481392
• Molar Refractivity: 59.2914 cm^3
• Polarizability: 23.644732 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%