1,5,5-trimethylimidazolidine-2,4-dione

• ChemBase编号: 151305
• 分子式: C6H10N2O2
• 平均质量: 142.1558
• 单一同位素质量: 142.07422757
• SMILES: CC1(C(=O)NC(=O)N1C)C
• Canonical SMILES: O=C1NC(=O)C(N1C)(C)C
• InChI: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10)
• InChIKey: ZNYIPTYJBRGSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,5-trimethylimidazolidine-2,4-dione
• IUPAC传统名: 1,5,5-trimethylimidazolidine-2,4-dione
• 别名: 1,5,5-三甲基海因; 1,5,5-三甲基乙内酰脲; 1,5,5-Trimethyl-2,4-imidazolidinedione; 3,4,4-Trimethyl-2,5-dioxoimidazolidine; 1,5,5-Trimethylhydantoin; 1,5,5-trimethylimidazolidine-2,4-dione

登记号

• CAS号: 6851-81-6
• EC号: 229-945-9
• MDL号: MFCD00040439
• PubChem SID: 24871615; 162245461
• PubChem CID: 81295

理论计算性质

• Acid pKa: 9.467496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.22506054
• LogD (pH = 7.4): -0.22867388
• Log P: -0.22501427
• 摩尔折射率: 35.15 cm^3
• 极化性: 13.547892 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: 161-164 °C(lit.); 161-164°C

安全信息

• 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; 26-37
• TSCA收录: 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C6H10N2O2

详细说明

Sigma Aldrich - 479403

包装
10 g in glass bottle
Application
Reactant for: Z-selective hydroamidation of terminal alkynes with secondary amides and imides1 Selective inhibitors of hepatitis C virus NS3 serine protease2 Stereoselective addition of imides to alkynes3 Reactant for synthesis of: Selective angiotensin II AT2 receptor agonists with reduced CYP 450 inhibition4 N-chlorohydantoins5 P2X7 receptor antagonists6