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

• ChemBase ID: 62845
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: c1(n(ccn1)C)CC1CNCCC1.Cl.Cl
• Canonical SMILES: Cn1ccnc1CC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-13-6-5-12-10(13)7-9-3-2-4-11-8-9;;/h5-6,9,11H,2-4,7-8H2,1H3;2*1H
• InChIKey: AUUJYPYUOPSXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606113
• PubChem SID: 162028584
• PubChem CID: 71298848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5861871
• LogD (pH = 7.4): -2.207859
• Log P: 0.5716497
• Molar Refractivity: 53.2799 cm^3
• Polarizability: 20.672117 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false