5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 78241
• 分子式: C5H8N2O2
• 平均质量: 128.12922
• 单一同位素质量: 128.05857751
• SMILES: N1C(=O)C(NC1=O)(C)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C
• InChI: InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
• InChIKey: YIROYDNZEPTFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethylimidazolidine-2,4-dione
• 别名: 5,5-二甲基海因; 5,5-dimethylimidazolidine-2,4-dione; 5,5-Dimethylimidazolidine-2,4-dione; 5,5-Dimethylhydantoin 97%; 4,4-Dimethyl-2,5-dioxoimidazolidine; DMH; Fennosurf 300; 5,5-Dimethylhydantoin; 5,5-DIMETHYLHYDANTOIN

登记号

• CAS号: 77-71-4
• EC号: 201-051-3
• MDL号: MFCD00005266
• Beilstein号: 2827
• PubChem SID: 162043031; 24893496; 24865401
• PubChem CID: 6491

理论计算性质

• Acid pKa: 9.205943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.44877484
• LogD (pH = 7.4): -0.45534995
• Log P: -0.44869033
• 摩尔折射率: 30.2533 cm^3
• 极化性: 11.731229 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: H2O: soluble0.1 g/mL, clear (hot)
• 熔点: 174-177 °C; 174-177 °C(lit.); 174-177°C; 174-178°C
• 闪点: 193°C(379°F)

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Irritant
• RTECS编号: MU0977000
• 德国WGK号: 2
• 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: ≥98.0% (N); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C5H8N2O2

详细说明

MP Biomedicals - 02157823

Crystalline

MP Biomedicals - 05212870

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D161403

包装
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle
Application
Reactant for synthesis of:
• N-chloroheterocyclic antimicrobials1
• β-Amino alcohols as inhibitors of antitubercular target N-acetyltransferase2
• Second-generation selective inhibitors of hepatitis C virus NS3 serine protease3
• Rechargeable biocidal cellulose4
• N-chlorohydantoins5Reactant for asymmetric chlorolactonization reactions6

Sigma Aldrich - 40670

Application
Reactant for synthesis of:
• N-chloroheterocyclic antimicrobials1
• β-Amino alcohols as inhibitors of antitubercular target N-acetyltransferase2
• Second-generation selective inhibitors of hepatitis C virus NS3 serine protease3
• Rechargeable biocidal cellulose4
• N-chlorohydantoins5Reactant for asymmetric chlorolactonization reactions6