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

• ChemBase ID: 74339
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(cncc1)CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C9H16N4/c1-4-12(5-2-10-1)7-8-13-6-3-11-9-13/h3,6,9-10H,1-2,4-5,7-8H2
• InChIKey: WTDMCLGFEXQYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)ethyl]piperazine
• Synonyms: 1-[2-(Piperazin-1-yl)ethyl]-1H-imidazole; 1-[2-(1H-Imidazol-1-yl)ethyl]piperazine

Database IDs

• CAS Number: 381721-55-7
• MDL Number: MFCD03412120
• PubChem SID: 162039258
• PubChem CID: 2759349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.116228
• LogD (pH = 7.4): -2.3751895
• Log P: -0.43883198
• Molar Refractivity: 52.684 cm^3
• Polarizability: 20.433718 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/0.3mm

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon