4-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine dihydrochloride

• ChemBase ID: 62837
• Molecular Formular: C10H19Cl2N3
• Molecular Mass: 252.18396
• Monoisotopic Mass: 251.09560298
• SMILES: c1(n(ccn1)C)CC1CCNCC1.Cl.Cl
• Canonical SMILES: Cn1ccnc1CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3.2ClH/c1-13-7-6-12-10(13)8-9-2-4-11-5-3-9;;/h6-7,9,11H,2-5,8H2,1H3;2*1H
• InChIKey: DGECTWCYUNHMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine dihydrochloride
• IUPAC Traditional name: 4-[(1-methylimidazol-2-yl)methyl]piperidine dihydrochloride
• Synonyms: 4-(1-Methyl-1H-imidazol-2-ylmethyl)-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD21606105
• PubChem SID: 162028576
• PubChem CID: 71298840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7276168
• LogD (pH = 7.4): -2.4693642
• Log P: 0.49369597
• Molar Refractivity: 53.3569 cm^3
• Polarizability: 20.672152 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