4-(2H3)methyl-1H-imidazole

• ChemBase ID: 173825
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: c1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]cn1
• InChI: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methyl-1H-imidazole
• IUPAC Traditional name: 4-(^2H₃)methyl-1H-imidazole
• Synonyms: 4(5)-(Methyl-d3)imidazole; 5-(Methyl-d3)-1H-imidazole; 4-(Methyl-d3)-1H-imidazole; 4-(Methyl-d3)imidazole; 5-(Methyl-d3)imidazole; NSC 40744-d3; 4-Methylimidazole-d3

Database IDs

• PubChem SID: 164229735
• PubChem CID: 71750394

CALCULATED PROPERTIES

• Acid pKa: 14.777268
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9033143
• LogD (pH = 7.4): -0.10648505
• Log P: -0.013854038
• Molar Refractivity: 23.6043 cm^3
• Polarizability: 8.981501 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312992

Labelled 4-Methylimidazole (M312990). 4-Methylimidazole is a monomethylated imidazole that can be used as a building block in the preparation of a wide range of biologically active compounds. 4-Methylimidazole is a product which results from the interacti

REFERENCES

• Nishie, K. et al.: Toxicol. Appl. Pharmacol., 14, 301 (1969): Cunha, S.C. et al.: J. Food Comp. Anal., 24, 609 (2011)
• Chan, P.C. et al.: Arch. Toxicol., 82, 55 (2011)