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

• ChemBase ID: 804280
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: [nH]1c(nc(c1C)C)Cl
• Canonical SMILES: Clc1[nH]c(c(n1)C)C
• InChI: InChI=1S/C5H7ClN2/c1-3-4(2)8-5(6)7-3/h1-2H3,(H,7,8)
• InChIKey: GLTFDLMWNUVVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049126-78-4

CALCULATED PROPERTIES

• Acid pKa: 12.181334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0335692
• LogD (pH = 7.4): 1.0988123
• Log P: 1.0997217
• Molar Refractivity: 33.7799 cm^3
• Polarizability: 12.648792 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%