imidazolidine-2,4-dione

• ChemBase编号: 102521
• 分子式: C3H4N2O2
• 平均质量: 100.07606
• 单一同位素质量: 100.02727738
• SMILES: O=C1CNC(=O)N1
• Canonical SMILES: O=C1NCC(=O)N1
• InChI: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
• InChIKey: WJRBRSLFGCUECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: imidazolidine-2,4-dione
• IUPAC传统名: hydantoin
• 别名: 2,4-咪唑啉二酮; 海因; 乙内酰脲; 2,4-Imidazolidinedione; HYDANTOIN; imidazolidine-2,4-dione; Glycolylurea; Hydantoin; Imidazole-2,4(3H,5H)-dione; NSC 9226

登记号

• CAS号: 461-72-3
• EC号: 207-313-3
• MDL号: MFCD00005259
• Beilstein号: 110598
• 默克索引号: 144761
• PubChem SID: 24849609; 162089825
• PubChem CID: 10006
• CHEBI ID: 27612
• CHEMBL: 122334
• Chemspider ID: 9612
• KEGG ID: C05146
• 维基百科标题: Hydantoin

理论计算性质

• Acid pKa: 8.679806
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.4505042
• LogD (pH = 7.4): -1.4721844
• Log P: -1.4502205
• 摩尔折射率: 21.0461 cm^3
• 极化性: 8.125945 Å^3
• 极化表面积: 58.2 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: 39.7 g/L (100°C) in water; Dimethyl Sulfoxide; Methanol; Water
• 外观: White Solid
• 熔点: 218-220 °C(lit.); 218-220°C; 220°C; 221-223°C; 221-223°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: MT8210000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ~99%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C3H4N2O2

详细说明

MP Biomedicals - 02101991

Crystalline
Purity: ~99%

MP Biomedicals - 05207641

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156361

包装
100, 500 g in poly bottle
Application
Reactant for synthesis of: N-benzyl aplysinopsin analogs as anticancer agents1 D-glutamic acid based inhibitors2 Antidiabetic chromonyl-2,4-thiazolidinediones3 GSK-3β inhibitors with brain permeability4 Thiazolidinedione derivatives as 15-PGDH inhibitors5 Radio-sensitizing agents6