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

• ChemBase编号: 173825
• 分子式: C4H6N2
• 平均质量: 82.10384
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(^2H₃)methyl-1H-imidazole
• IUPAC传统名: 4-(^2H₃)methyl-1H-imidazole
• 别名: 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

登记号

• PubChem SID: 164229735
• PubChem CID: 71750394

理论计算性质

• Acid pKa: 14.777268
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.9033143
• LogD (pH = 7.4): -0.10648505
• Log P: -0.013854038
• 摩尔折射率: 23.6043 cm^3
• 极化性: 8.981501 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

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

参考文献

• 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)