5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 107518
• 分子式: C5H7NO3
• 平均质量: 129.11398
• 单一同位素质量: 129.04259309
• SMILES: CC1(C)OC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(O1)(C)C
• InChI: InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
• InChIKey: JYJFNDQBESEHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 二甲双酮; 5,5-二甲基噁唑烷-2,4-二酮; 5,5-二甲恶唑烷-2,4-二酮; 5,5-DIMETHYL OXAZOLIDINE-2,4-DIONE; DMO; NSC 30152; 5,5-Dimethyl-2,4-oxazolidinedione; Dimethadione; 5,5-Dimethyloxazolidine-2,4-dione; 5,5-Dimethyloxazolidine-2,4-dione

登记号

• CAS号: 695-53-4
• EC号: 211-781-4
• MDL号: MFCD00005379
• Beilstein号: 113541
• 默克索引号: 143213
• PubChem SID: 162093240; 24894144
• PubChem CID: 3081

理论计算性质

• Acid pKa: 6.9051485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.26390678
• LogD (pH = 7.4): -0.31974697
• Log P: 0.28047025
• 摩尔折射率: 28.3035 cm^3
• 极化性: 11.329346 Å^3
• 极化表面积: 55.4 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: 77-80 °C(lit.); 77-80°C

安全信息

• RTECS编号: RP9100000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-40; 63
• 安全公开号: 22-36; 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H351; H361
• GHS警示性声明: P280; P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 97%; 98%; 99%

详细说明

MP Biomedicals - 05204052

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D7631

包装
5 g in poly bottle
Application
Reactant involved in:
• Synthesis of nickel benzoannulated or naphthoannulated β-oxatetraazachlorin complex1
• Being used as a cathepsin K inhibitor2Molecule involved in pharmacological studies including:
• Identification of bioequivalent generic substitute for antiepileptic drugs3
• Screening for drugs that shift energy metabolism from mitochondrial respiration to glycolysis4
• Dissolving protein plugs in patients with choledochal cyst / pancreaticobiliary maljunctions5