3-(1-methyl-1H-imidazol-5-yl)piperidine dihydrochloride

• ChemBase ID: 63043
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1(n(cnc1)C)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cn1cncc1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-12-7-11-6-9(12)8-3-2-4-10-5-8;;/h6-8,10H,2-5H2,1H3;2*1H
• InChIKey: AZDWHKQZHFJZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-5-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(3-methylimidazol-4-yl)piperidine dihydrochloride
• Synonyms: 3-(3-Methyl-3H-imidazol-4-yl)-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD21606266
• PubChem SID: 162028782
• PubChem CID: 71298991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6368592
• LogD (pH = 7.4): -2.3219604
• Log P: 0.067120895
• Molar Refractivity: 49.1862 cm^3
• Polarizability: 18.827406 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false