1-(2-chloroethyl)-2-ethyl-1H-imidazole hydrochloride

• ChemBase ID: 33107
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1(c(ncc1)CC)CCCl.Cl
• Canonical SMILES: ClCCn1ccnc1CC.Cl
• InChI: InChI=1S/C7H11ClN2.ClH/c1-2-7-9-4-6-10(7)5-3-8;/h4,6H,2-3,5H2,1H3;1H
• InChIKey: VOFQBWCNJRXGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-2-ethyl-1H-imidazole hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-2-ethylimidazole hydrochloride
• Synonyms: 1-(2-Chloroethyl)-2-ethyl-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD09864602
• PubChem SID: 160996414
• PubChem CID: 44118508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.57343566
• LogD (pH = 7.4): 1.3713585
• Log P: 1.5665423
• Molar Refractivity: 42.3204 cm^3
• Polarizability: 16.182636 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false