1-[1-(3-chlorophenyl)-1H-imidazol-2-yl]piperazine

• ChemBase ID: 117290
• Molecular Formular: C13H15ClN4
• Molecular Mass: 262.738
• Monoisotopic Mass: 262.09852418
• SMILES: c1(n(c2cc(Cl)ccc2)ccn1)N1CCNCC1
• Canonical SMILES: Clc1cccc(c1)n1ccnc1N1CCNCC1
• InChI: InChI=1S/C13H15ClN4/c14-11-2-1-3-12(10-11)18-9-6-16-13(18)17-7-4-15-5-8-17/h1-3,6,9-10,15H,4-5,7-8H2
• InChIKey: SQLDVRRWLVNKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-chlorophenyl)-1H-imidazol-2-yl]piperazine
• IUPAC Traditional name: 1-[1-(3-chlorophenyl)imidazol-2-yl]piperazine
• Synonyms: 1-[1-(3-Chloro-phenyl)-1H-imidazol-2-yl]-piperazine

Database IDs

• MDL Number: MFCD09864165
• PubChem SID: 162102460
• PubChem CID: 45496553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5776368
• LogD (pH = 7.4): 0.89073616
• Log P: 2.3927
• Molar Refractivity: 83.4685 cm^3
• Polarizability: 28.57712 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.854

Product Information

• Purity: 95+%