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

• ChemBase ID: 107518
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 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; 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

Database IDs

• CAS Number: 695-53-4
• EC Number: 211-781-4
• MDL Number: MFCD00005379
• Beilstein Number: 113541
• Merck Index: 143213
• PubChem SID: 162093240; 24894144
• PubChem CID: 3081

CALCULATED PROPERTIES

• Acid pKa: 6.9051485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26390678
• LogD (pH = 7.4): -0.31974697
• Log P: 0.28047025
• Molar Refractivity: 28.3035 cm^3
• Polarizability: 11.329346 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.); 77-80°C

Safety Information

• RTECS: RP9100000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40; 63
• Safety Statements: 22-36; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351; H361
• GHS Precautionary statements: P280; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%; 99%

DETAILS

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