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

• ChemBase ID: 271104
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: c1(n(ccn1)C)CN1CCNCC1
• Canonical SMILES: Cn1ccnc1CN1CCNCC1
• InChI: InChI=1S/C9H16N4/c1-12-5-4-11-9(12)8-13-6-2-10-3-7-13/h4-5,10H,2-3,6-8H2,1H3
• InChIKey: SOCFBKAXXSIIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 880361-71-7
• MDL Number: MFCD05864493
• PubChem SID: 164327014
• PubChem CID: 43112093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1131115
• LogD (pH = 7.4): -2.266224
• Log P: -0.4429133
• Molar Refractivity: 52.5346 cm^3
• Polarizability: 20.43145 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%