5-(chloromethyl)-1-ethyl-1H-imidazole hydrochloride

• ChemBase ID: 144096
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: CCn1cncc1CCl.Cl
• Canonical SMILES: ClCc1cncn1CC.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-2-9-5-8-4-6(9)3-7;/h4-5H,2-3H2,1H3;1H
• InChIKey: YULMDKKFZSITMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-1-ethyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)-1-ethylimidazole hydrochloride
• Synonyms: 5-(Chloromethyl)-1-ethyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD13186218
• PubChem SID: 162238313
• PubChem CID: 22938740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.46659836
• LogD (pH = 7.4): 0.909762
• Log P: 0.94250304
• Molar Refractivity: 38.4025 cm^3
• Polarizability: 14.423647 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H10Cl2N2

DETAILS

Sigma Aldrich - CBR00851

Other Notes
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