2-(4-chlorophenyl)piperazine

• ChemBase ID: 812737
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: C1(CNCCN1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1NCCNC1
• InChI: InChI=1S/C10H13ClN2/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-4,10,12-13H,5-7H2
• InChIKey: OTOVNNDSINVUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)piperazine
• IUPAC Traditional name: 2-(4-chlorophenyl)piperazine
• Synonyms: 2-(4-CHLOROPHENYL)PIPERAZINE

Database IDs

• CAS Number: 769944-51-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4318666
• LogD (pH = 7.4): 0.06683891
• Log P: 1.6594781
• Molar Refractivity: 54.5364 cm^3
• Polarizability: 21.875025 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%