2-(2H3)methyl(4,5-2H2)-1H-imidazole

• ChemBase ID: 173824
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: c1(ncc[nH]1)C
• Canonical SMILES: Cc1ncc[nH]1
• InChI: InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(4,5-^2H₂)-1H-imidazole
• IUPAC Traditional name: 2-(^2H₃)methyl(4,5-^2H₂)-1H-imidazole
• Synonyms: 1H-2-Methylimidazole-d5; 2-Methyl-1H-imidazole-d5; 2MZ-d5; 2MZ-H-d5; 2MZ-PW-d5; Actiron 2MI-d5; Curezol 2MZ-d5; Curezol 2MZ-P-d5; Denka CN 25-d5; Epicure MI 2-d5; Epikure MI 2-d5; Imicure AMI 2-d5; NSC 21394-d5; 2-Methylimidazole-d5

Database IDs

• CAS Number: 697806-98-7
• PubChem SID: 164229734
• PubChem CID: 57636742

CALCULATED PROPERTIES

• Acid pKa: 13.924599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0534854
• LogD (pH = 7.4): -0.3397188
• Log P: -0.022159476
• Molar Refractivity: 23.4535 cm^3
• Polarizability: 8.992934 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M312987

Labelled 2-Methylimidazole (M312985). 2-Methylimidazole is a monomethylated imidazole that can be used as a building block in the preparation of a wide range of biologically active compounds. 2-Methylimidazole as well as other imidazoles can be use as cat

REFERENCES

• Shi, R. et al.: Arch. Biochem. Biophys., 459, 122 (2007)
• Chan, P.C. et al.: Arch. Toxicol., 82, 399 (2007)
• Nishie, K. et al.: Toxicol. Appl. Pharmacol., 14, 301 (2007)