1-(1-phenyl-1H-imidazol-2-yl)piperazine

• ChemBase ID: 117364
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: c1(n(ccn1)c1ccccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nccn1c1ccccc1
• InChI: InChI=1S/C13H16N4/c1-2-4-12(5-3-1)17-11-8-15-13(17)16-9-6-14-7-10-16/h1-5,8,11,14H,6-7,9-10H2
• InChIKey: GUIPUTNTMUWIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-imidazol-2-yl)piperazine
• IUPAC Traditional name: 1-(1-phenylimidazol-2-yl)piperazine
• Synonyms: 1-(1-Phenyl-1H-imidazol-2-yl)piperazine

Database IDs

• MDL Number: MFCD11007777
• PubChem SID: 162102101
• PubChem CID: 22028845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0958378
• LogD (pH = 7.4): 0.37267047
• Log P: 1.8747
• Molar Refractivity: 78.6637 cm^3
• Polarizability: 26.73555 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.225

Product Information

• Purity: 95+%