5-ethyl-5-methylimidazolidine-2,4-dione

• ChemBase编号: 82054
• 分子式: C6H10N2O2
• 平均质量: 142.1558
• 单一同位素质量: 142.07422757
• SMILES: N1C(=O)NC(C1=O)(CC)C
• Canonical SMILES: CC1(CC)NC(=O)NC1=O
• InChI: InChI=1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)
• InChIKey: VSJRBQDMBFFHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-methylimidazolidine-2,4-dione
• 别名: 5-甲基-5-乙基海因; 5-ethyl-5-methylimidazolidine-2,4-dione; 5-Ethyl-5-methyl-2,4-imidazolidinedione; NSC 1020; 5-Ethyl-5-methylhydantoin; 5-ethyl-5-methylhydantoin

登记号

• CAS号: 5394-36-5
• MDL号: MFCD00022402
• PubChem SID: 24868561; 162069173
• PubChem CID: 82162

理论计算性质

• Acid pKa: 9.203035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.073746994
• LogD (pH = 7.4): 0.06712806
• Log P: 0.07383206
• 摩尔折射率: 34.7773 cm^3
• 极化性: 13.547892 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 144-150 °C(lit.)

安全信息

• RTECS编号: MU2070000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C6H10N2O2

详细说明

Sigma Aldrich - 454273

包装
1 g in glass bottle
Application
Reactant for synthesis of nociceptin/orphanin FQ analogues1