imidazolidine-2,4,5-trione

• ChemBase编号: 102679
• 分子式: C3H2N2O3
• 平均质量: 114.05958
• 单一同位素质量: 114.00654193
• SMILES: O=C1NC(=O)C(=O)N1
• Canonical SMILES: O=C1NC(=O)C(=O)N1
• InChI: InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
• InChIKey: ZFLIKDUSUDBGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: imidazolidine-2,4,5-trione
• IUPAC传统名: imidazolidinetrione
• 别名: 乙二酰脲; 仲班酸; Imidazolidinetrione; PARABANIC ACID; Oxalylurea; Trioxoimidazolidine; Parabanic acid; OXALYLUREA; 2,4,5-Imidazolidinetrione

登记号

• CAS号: 120-89-8
• EC号: 204-434-3
• MDL号: MFCD00014493
• PubChem SID: 162088719; 24278003
• PubChem CID: 67126

理论计算性质

• Acid pKa: 7.0895514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2145833
• LogD (pH = 7.4): -1.6771277
• Log P: -1.2036774
• 摩尔折射率: 21.4256 cm^3
• 极化性: 8.344828 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Hot Water; Methanol
• 外观: White Crystalline Solid
• 熔点: 241-243°C dec.; 249 °C (dec.)(lit.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• Empirical Formula (Hill Notation): C3H2N2O3

详细说明

MP Biomedicals - 02102574

Crystalline

MP Biomedicals - 05217270

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P209

包装
1, 5 g in glass bottle
Application
Reactant for:
• Enantiospecific assembly of homochiral, hexanuclear palladium complexes1
• Mitsunobu reactions2
• Quantitative cascade condensation reactions3Reactant for synthesis of:
• Pyridine derivatives4
• Nitroesters5
• Parabanic acid derivatives6

Toronto Research Chemicals - P191000

Parabanic acid appears to be an important marker of free radical reactions in vivo and may be used to monitor free radical activity and to evaluate pharmacological therapy with radical scavengers.

参考文献

• Koumoto, Y., et al.: J. Biol. Chem., 276, 29688 (2001)
• Gibon, Y., et al.: Plant Cell, 16, 3304 (2001)
• Kaplan, F., et al.: Plant J., 44, 730 (2001)
• Ishii, N., et al.: Science, 316, 593 (2001)