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

• ChemBase ID: 117286
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: c1(n(ccn1)CC)N1CCNCC1
• Canonical SMILES: CCn1ccnc1N1CCNCC1
• InChI: InChI=1S/C9H16N4/c1-2-12-8-5-11-9(12)13-6-3-10-4-7-13/h5,8,10H,2-4,6-7H2,1H3
• InChIKey: FNDOFBMZGIXLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-imidazol-2-yl)piperazine
• IUPAC Traditional name: 1-(1-ethylimidazol-2-yl)piperazine
• Synonyms: 1-(1-Ethyl-1H-imidazol-2-yl)-piperazine; 1-(1-ethyl-1H-imidazol-2-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD09864161
• PubChem SID: 162089701
• PubChem CID: 45496550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1420841
• LogD (pH = 7.4): -0.8738675
• Log P: 0.6916253
• Molar Refractivity: 53.3154 cm^3
• Polarizability: 20.045076 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.088

Product Information

• Purity: 95+%
• Salt Data: 2 HCl