5-chloro-2,4-dimethyl-1H-imidazole

• ChemBase ID: 803494
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: [nH]1c(nc(c1Cl)C)C
• Canonical SMILES: Cc1[nH]c(c(n1)C)Cl
• InChI: InChI=1S/C5H7ClN2/c1-3-5(6)8-4(2)7-3/h1-2H3,(H,7,8)
• InChIKey: FFQPJLIVBIRGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-dimethyl-1H-imidazole
• IUPAC Traditional name: 4-chloro-2,5-dimethyl-3H-imidazole
• Synonyms: 5-CHLORO-2,4-DIMETHYL-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 12.333187
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1871948
• LogD (pH = 7.4): 0.409846
• Log P: 0.42826602
• Molar Refractivity: 32.8509 cm^3
• Polarizability: 12.593467 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%