1-(2-chloroethyl)piperazine

• ChemBase ID: 811910
• Molecular Formular: C6H13ClN2
• Molecular Mass: 148.63382
• Monoisotopic Mass: 148.07672611
• SMILES: C1CNCCN1CCCl
• Canonical SMILES: ClCCN1CCNCC1
• InChI: InChI=1S/C6H13ClN2/c7-1-4-9-5-2-8-3-6-9/h8H,1-6H2
• InChIKey: MAIPOMCACBNHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)piperazine
• IUPAC Traditional name: 1-(2-chloroethyl)piperazine
• Synonyms: 1-(2-CHLOROETHYL)PIPERAZINE

Database IDs

• CAS Number: 53502-60-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8179667
• LogD (pH = 7.4): -1.4989427
• Log P: 0.31873095
• Molar Refractivity: 40.0868 cm^3
• Polarizability: 15.925414 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%