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

• ChemBase ID: 117285
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: c1(n(ccn1)C)N1CCNCC1
• Canonical SMILES: Cn1ccnc1N1CCNCC1
• InChI: InChI=1S/C8H14N4/c1-11-5-4-10-8(11)12-6-2-9-3-7-12/h4-5,9H,2-3,6-7H2,1H3
• InChIKey: OYBUININCBHVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazol-2-yl)piperazine
• IUPAC Traditional name: 1-(1-methylimidazol-2-yl)piperazine
• Synonyms: 1-(1-Methyl-1H-imidazol-2-yl)-piperazine

Database IDs

• CAS Number: 113049-35-7
• MDL Number: MFCD08669049
• PubChem SID: 162102287
• PubChem CID: 21189008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5052736
• LogD (pH = 7.4): -1.2376429
• Log P: 0.33481735
• Molar Refractivity: 48.5668 cm^3
• Polarizability: 18.2052 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.429

Product Information

• Purity: 95+%