3-(2-methyl-1H-imidazol-1-yl)piperidine dihydrochloride

• ChemBase ID: 272718
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: n1(c(ncc1)C)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1nccn1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-8-11-5-6-12(8)9-3-2-4-10-7-9;;/h5-6,9-10H,2-4,7H2,1H3;2*1H
• InChIKey: JNBXDCVUUYPBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)piperidine dihydrochloride
• Synonyms: 3-(2-methyl-1H-imidazol-1-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18483185
• PubChem SID: 164328628
• PubChem CID: 54592668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.84195
• LogD (pH = 7.4): -2.2525887
• Log P: 0.30267772
• Molar Refractivity: 48.2858 cm^3
• Polarizability: 18.82911 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.297

Product Information

• Purity: 95%