6-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 68186
• 分子式: C5H5N3O4
• 平均质量: 171.1109
• 单一同位素质量: 171.02800566
• SMILES: [nH]1c(=O)[nH]c(=O)c(c1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
• InChIKey: LIVYMRJSNFHYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-nitro-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-Nitro-6-methyluracil; 6-Methyl-5-nitro-1H-pyrimidine-2,4-dione; 6-Methyl-5-nitro-uracil; 5-Nitro-6-methyluracil; NSC 40201; 2,4-Dihydroxy-6-methyl-5-nitropyrimidine; 2,4-Dihydroxy-6-methyl-5-nitropyrimidine; 5-Nitro-6-methyluracil

登记号

• CAS号: 16632-21-6
• EC号: 240-688-1
• MDL号: MFCD00047362
• PubChem SID: 162033918
• PubChem CID: 85523

理论计算性质

• Acid pKa: 7.3997397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8976042
• LogD (pH = 7.4): -1.188497
• Log P: -0.89223003
• 摩尔折射率: 38.0821 cm^3
• 极化性: 13.616675 Å^3
• 极化表面积: 104.02 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: DMF; DMSO; Hot Methanol; Hot Water
• 外观: Light Yellow Crystalline Solid
• 熔点: 290-291°C dec.

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: X
• 危险公开号: 22-37/38-41
• 安全公开号: 26-36/37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06
• GHS危险声明: H301-H315-H318-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

产品相关信息

• 纯度: 95+%; 98%; 99%

详细说明

Toronto Research Chemicals - D453250

A synthetic intermediate