1-(1H-imidazol-2-ylmethyl)piperazine

• ChemBase ID: 274252
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c([nH]cc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C8H14N4/c1-2-11-8(10-1)7-12-5-3-9-4-6-12/h1-2,9H,3-7H2,(H,10,11)
• InChIKey: GNZCODQFNKYDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)piperazine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD12164136
• PubChem SID: 164330162
• PubChem CID: 22361249

CALCULATED PROPERTIES

• Acid pKa: 12.618622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4179683
• LogD (pH = 7.4): -2.496667
• Log P: -0.6665893
• Molar Refractivity: 47.6379 cm^3
• Polarizability: 18.670586 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.296

Product Information

• Purity: 95%