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

• ChemBase ID: 82054
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-methylimidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-methylimidazolidine-2,4-dione; 5-Ethyl-5-methyl-2,4-imidazolidinedione; NSC 1020; 5-Ethyl-5-methylhydantoin; 5-ethyl-5-methylhydantoin; 5-甲基-5-乙基海因

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.203035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.073746994
• LogD (pH = 7.4): 0.06712806
• Log P: 0.07383206
• Molar Refractivity: 34.7773 cm^3
• Polarizability: 13.547892 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-150 °C(lit.)

Safety Information

• RTECS: MU2070000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

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

DETAILS

Sigma Aldrich - 454273

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