5-chloro-2-ethyl-1H-imidazole

• ChemBase ID: 806650
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: [nH]1c(ncc1Cl)CC
• Canonical SMILES: CCc1ncc([nH]1)Cl
• InChI: InChI=1S/C5H7ClN2/c1-2-5-7-3-4(6)8-5/h3H,2H2,1H3,(H,7,8)
• InChIKey: WFGGHEGRIGNWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethyl-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-ethyl-3H-imidazole
• Synonyms: 2-ETHYL-5-CHLORO-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 10.770337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.42539334
• LogD (pH = 7.4): 0.97783077
• Log P: 0.9974317
• Molar Refractivity: 32.8863 cm^3
• Polarizability: 12.6736355 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%