4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride

• ChemBase ID: 143928
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1cn(cn1)CC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Cn1cncc1.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-3-10-4-2-9(1)7-12-6-5-11-8-12;;/h5-6,8-10H,1-4,7H2;2*1H
• InChIKey: WFCHEWBSRYZNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)piperidine dihydrochloride
• Synonyms: 4-(1H-Imidazol-1-ylmethyl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD09864303
• PubChem SID: 162238145
• PubChem CID: 53398797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5812907
• LogD (pH = 7.4): -2.6577072
• Log P: 0.1828108
• Molar Refractivity: 48.8839 cm^3
• Polarizability: 18.907558 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H17Cl2N3

DETAILS

Sigma Aldrich - CBR00639

Other Notes
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Legal Information
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