2-methyl-4-nitro-1H-imidazole

• ChemBase编号: 79414
• 分子式: C4H5N3O2
• 平均质量: 127.1014
• 单一同位素质量: 127.03817642
• SMILES: n1c(C)[nH]cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C4H5N3O2/c1-3-5-2-4(6-3)7(8)9/h2H,1H3,(H,5,6)
• InChIKey: FFYTTYVSDVWNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-nitro-1H-imidazole; 2-methyl-5-nitro-1H-imidazole
• IUPAC传统名: 2-methyl-4-nitro-1H-imidazole; 2-methyl-5-nitroimidazole
• 别名: 2-甲基-4(5)-硝基咪唑; 2-甲基-4(5)硝基咪唑; 2-methyl-4-nitro-1H-imidazole; 5-NITRO-2-METHYL IMIDAZOLE; 2-Methyl-5-nitro-1H-imidazole; 2-Methyl-5-nitro-1H-imidazole; L 581490; Menidazole; RP 8532; 2-Methyl-5-nitroimidazole; 2-Methyl-4(5)-nitroimidazole; 2-methyl-4-nitroimidazole

登记号

• CAS号: 88054-22-2; 696-23-1
• EC号: 211-790-3
• MDL号: MFCD00151322; MFCD00005191
• Beilstein号: 4032
• PubChem SID: 24848270; 162044177
• PubChem CID: 12760

理论计算性质

• Acid pKa: 8.106737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0054310123
• LogD (pH = 7.4): -0.060459554
• Log P: 0.0071157217
• 摩尔折射率: 29.0273 cm^3
• 极化性: 10.924789 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: Pale Yellow Solid
• 熔点: 251-254°C; 251-255 °C(lit.); 252-254°C
• 闪点: 195 °C; 383 °F

安全信息

• 保存条件: Refrigerator
• RTECS编号: NI7550000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C4H5N3O2

详细说明

MP Biomedicals - 05225229

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 136255

包装
50, 250 g in poly bottle

Toronto Research Chemicals - M323765

Floconazole impurity.

参考文献

• Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2009)
• Kumar, L., et al.: Eur. J. Med. Chem., 45, 817 (2009)
• Effect of temperature on regioselective N-alkylation: J. Chem. Soc., Perkin 1, 2399 (1994).