4-(1-methyl-1H-imidazol-5-yl)piperidine dihydrochloride

• ChemBase ID: 62967
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1(n(cnc1)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: Cn1cncc1C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-12-7-11-6-9(12)8-2-4-10-5-3-8;;/h6-8,10H,2-5H2,1H3;2*1H
• InChIKey: TUHHNDHSYYEDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147960-50-7
• MDL Number: MFCD11111436
• PubChem SID: 162028706
• PubChem CID: 44182356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.749236
• LogD (pH = 7.4): -2.6542463
• Log P: 0.025564166
• Molar Refractivity: 49.285 cm^3
• Polarizability: 18.8279 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

Product Information

• Purity: 97%