2-(chloromethyl)-1,4,5-trimethyl-1H-imidazole hydrochloride

• ChemBase ID: 55642
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1c(n(c(c1C)C)C)CCl.Cl
• Canonical SMILES: ClCc1nc(c(n1C)C)C.Cl
• InChI: InChI=1S/C7H11ClN2.ClH/c1-5-6(2)10(3)7(4-8)9-5;/h4H2,1-3H3;1H
• InChIKey: UWYUVMBLGWJBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4,5-trimethyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-1,4,5-trimethylimidazole hydrochloride
• Synonyms: 2-(Chloromethyl)-1,4,5-trimethyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD18071282
• PubChem SID: 162060405
• PubChem CID: 56773672

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.20257775
• LogD (pH = 7.4): 1.0289798
• Log P: 1.0697919
• Molar Refractivity: 42.8446 cm^3
• Polarizability: 16.108522 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false