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

• ChemBase ID: 173823
• Molecular Formular: C4H6N2
• Molecular Mass: 82.10384
• Monoisotopic Mass: 82.0530982
• SMILES: c1nccn1C
• Canonical SMILES: Cn1cncc1
• InChI: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
• InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-1H-imidazole
• IUPAC Traditional name: 1-(^2H₃)methylimidazole
• Synonyms: 1-(Methyl-d3)-1H-imidazole; N-Trideuteromethylimidazole; N-Methyl-d3-imidazole; 1-Methylimidazole-d3

Database IDs

• CAS Number: 16650-76-3
• PubChem SID: 164229733
• PubChem CID: 11320907

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.4576601
• LogD (pH = 7.4): 0.0057640853
• Log P: 0.07845186
• Molar Refractivity: 23.9095 cm^3
• Polarizability: 8.981467 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - M312982

A metabolite of 1-methyl-2-thioimidazole (methimazole). It inhibits bone resorption.

REFERENCES

• Paterson, J.R., et al.: Biochem. Biophys. Res. Comm., 116, 449 (1983)
• Taurog, A., et al.: Endocrinology, 124, 30 (1989).