1-methylimidazolidine-2,4-dione

• ChemBase编号: 78328
• 分子式: C4H6N2O2
• 平均质量: 114.10264
• 单一同位素质量: 114.04292744
• SMILES: N1C(=O)CN(C1=O)C
• Canonical SMILES: O=C1CN(C(=O)N1)C
• InChI: InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
• InChIKey: RHYBFKMFHLPQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylimidazolidine-2,4-dione
• IUPAC传统名: 1-methylhydantoin
• 别名: 1-甲基乙内酰脲; 1-methylimidazolidine-2,4-dione; Dioxy-creatinine; NSC 80560; 1-Methylhydantoin; 1-Methylimidazolidine-2,4-dione; 1-Methylhydantoin 97%

登记号

• CAS号: 616-04-6
• EC号: 210-460-6
• MDL号: MFCD00003187
• PubChem SID: 24896963; 162043097
• PubChem CID: 69217

理论计算性质

• Acid pKa: 9.940497
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.22656
• LogD (pH = 7.4): -1.2277794
• Log P: -1.2265444
• 摩尔折射率: 25.9428 cm^3
• 极化性: 9.922667 Å^3
• 极化表面积: 49.41 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

• 熔点: 156-157 °C(lit.); 156-157°C; 156-159°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C4H6N2O2

详细说明

Sigma Aldrich - M49887

包装
25 g in glass bottle
Application
Reactant for organocatalytic tandem three component reactions of aldehyde, alkyl vinyl ketone, and amide1Reactant for synthesis of:
• Selective angiotensin II AT2 receptor agonists with reduced CYP 450 inhibition2
• Allosteric glucokinase activators3
• Hydantoin derivatives with antiproliferative activity4
• Thiohydantoins5
• P2X7 receptor antagonists6
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M49887.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.