4-methyl-1H-imidazole

• ChemBase编号: 3066
• 分子式: C4H6N2
• 平均质量: 82.10384
• 单一同位素质量: 82.0530982
• SMILES: Cc1c[nH]cn1
• 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-methyl-1H-imidazole; 5-methyl-1H-imidazole; 4-methylimidazole
• IUPAC传统名: 4-methylimidazole; 4(5)-methylimidazole; histidine side-chain
• 别名: 4-甲基-1H-咪唑; 4-甲基咪唑; 4-Methylimidazole; 4(5)-Methylimidazole; 4(5)-Methylimidazole; 5-Methyl-1H-imidazole; 4(or 5)-Methylimidazole; 4-Methyl-1H-imidazole; 4-Methylimidazole; 5-Methylimidazole; NSC 40744; 5-methyl-1H-imidazole; 4-Methylimidazole; 4-Methyl-1H-imidazole

登记号

• CAS号: 822-36-6
• EC号: 212-497-3
• MDL号: MFCD00005201
• Beilstein号: 1453
• PubChem SID: 160966512; 24885301; 24851942; 46508375
• PubChem CID: 13195
• CHEBI ID: 40035
• Chemspider ID: 12640
• 维基百科标题: 4-Methylimidazole

理论计算性质

JChem

• Acid pKa: 14.777268
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.14870745
• LogD (pH = 7.4): -0.14778051
• Log P: -0.14776868
• 摩尔折射率: 22.9708 cm^3
• 极化性: 8.579644 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.1
• LOG S: 0.85
• 溶解度: 5.78e+02 g/l

分子性质

理化性质

• 外观: Slightly yellowish solid
• 熔点: 44-47 °C(lit.); 44-47°C; 46 - 48°C; 47-53 °C; 47-54°C
• 沸点: 263 °C(lit.); 263°C; 263°C
• 闪点: 157 °C; 157°C; 157°C (314.6°F); 157°C(314°F); 314.6 °F
• 密度: 1.02 g/cm^3; 1.020
• 疏水性(logP): 0.24

安全信息

• 保存注意事项: Corrosive/Harmful; IRRITANT
• RTECS编号: NI7350000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3263
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 21/22-34; 22-36/37/38
• 安全公开号: 26-36/37; 26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335; H302 + H312-H314
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

产品相关信息

• 纯度: ≥98.0% (GC); 95%; 95+%; 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C4H6N2

详细说明

DrugBank - DB03385

Drug information: experimental

Sigma Aldrich - 199885

包装
50, 250 g in glass bottle

Toronto Research Chemicals - 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 interaction of reducing sugars with ammonia. 4-

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)