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

• ChemBase ID: 277337
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: n1(c(ncc1)CC)C1CNCCC1.Cl.Cl
• Canonical SMILES: CCc1nccn1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-2-10-12-6-7-13(10)9-4-3-5-11-8-9;;/h6-7,9,11H,2-5,8H2,1H3;2*1H
• InChIKey: PCEQNPMOFVQPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686423
• PubChem SID: 164333247
• PubChem CID: 54594616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.109713
• LogD (pH = 7.4): -1.5224755
• Log P: 1.0032135
• Molar Refractivity: 52.9127 cm^3
• Polarizability: 20.671787 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%