imidazolidine-2,4-dione

• ChemBase ID: 102521
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: O=C1CNC(=O)N1
• Canonical SMILES: O=C1NCC(=O)N1
• InChI: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
• InChIKey: WJRBRSLFGCUECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazolidine-2,4-dione
• IUPAC Traditional name: hydantoin
• Synonyms: 2,4-Imidazolidinedione; HYDANTOIN; imidazolidine-2,4-dione; Glycolylurea; Hydantoin; Imidazole-2,4(3H,5H)-dione; NSC 9226; 2,4-咪唑啉二酮; 海因; 乙内酰脲

Database IDs

• CAS Number: 461-72-3
• EC Number: 207-313-3
• MDL Number: MFCD00005259
• Beilstein Number: 110598
• Merck Index: 144761
• PubChem SID: 162089825; 24849609
• PubChem CID: 10006
• CHEBI ID: 27612
• CHEMBL: 122334
• Chemspider ID: 9612
• KEGG ID: C05146
• Wikipedia Title: Hydantoin

CALCULATED PROPERTIES

• Acid pKa: 8.679806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4505042
• LogD (pH = 7.4): -1.4721844
• Log P: -1.4502205
• Molar Refractivity: 21.0461 cm^3
• Polarizability: 8.125945 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 39.7 g/L (100°C) in water; Dimethyl Sulfoxide; Methanol; Water
• Apperance: White Solid
• Melting Point: 218-220 °C(lit.); 218-220°C; 220°C; 221-223°C; 221-223°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MT8210000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~99%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C3H4N2O2

DETAILS

MP Biomedicals - 02101991

Crystalline
Purity: ~99%

MP Biomedicals - 05207641

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156361

Packaging
100, 500 g in poly bottle
Application
Reactant for synthesis of: N-benzyl aplysinopsin analogs as anticancer agents1 D-glutamic acid based inhibitors2 Antidiabetic chromonyl-2,4-thiazolidinediones3 GSK-3β inhibitors with brain permeability4 Thiazolidinedione derivatives as 15-PGDH inhibitors5 Radio-sensitizing agents6