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

• ChemBase编号: 173823
• 分子式: C4H6N2
• 平均质量: 82.10384
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-1H-imidazole
• IUPAC传统名: 1-(^2H₃)methylimidazole
• 别名: 1-(Methyl-d3)-1H-imidazole; N-Trideuteromethylimidazole; N-Methyl-d3-imidazole; 1-Methylimidazole-d3

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.4576601
• LogD (pH = 7.4): 0.0057640853
• Log P: 0.07845186
• 摩尔折射率: 23.9095 cm^3
• 极化性: 8.981467 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - M312982

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

参考文献

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