ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase编号: 12246
• 分子式: C7H7N3O6
• 平均质量: 229.14698
• 单一同位素质量: 229.03348496
• SMILES: c1(=O)[nH]c(c(c(=O)[nH]1)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
• InChIKey: DAZDARINDDLSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC传统名: ethyl 5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• 别名: Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidine-4-carboxylate; Ethyl 2,6-dioxo-5-nitro-1,2,3,6-tetrahydropyrimidine-4-carboxylate; Ethyl 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

登记号

• CAS号: 52047-16-2
• MDL号: MFCD01570795
• PubChem SID: 160975553
• PubChem CID: 275299

理论计算性质

• Acid pKa: 6.040213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.829928
• LogD (pH = 7.4): -2.001747
• Log P: -0.7213409
• 摩尔折射率: 48.0818 cm^3
• 极化性: 18.188845 Å^3
• 极化表面积: 127.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 165°C(dec); 165(dec.)°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%