Basic information
- Standard SMILES
O=C1CNC(=O)N1- InChIKey
WJRBRSLFGCUECM-UHFFFAOYSA-N- Molecular formula
- C3H4N2O2
- Average molar mass
- 100.08 g/mol
- Monoisotopic mass
- 100.02727737
Overview
Hydantoin is an imidazolidine-2,4-dione.
Names & identifiers
- Preferred name
- Hydantoin
- IUPAC
- imidazolidine-2,4-dione
- English name
- Hydantoin
- Molecular formula
- C3H4N2O2
- Molecular weight
- 100.08
Names & synonyms
HYDANTOINimidazolidine-2,4-dione461-72-32,4-ImidazolidinedioneGlycolylureaImidazole-2,4(3H,5H)-dioneCHEBI:27612NSC-9226I6208298TADTXSID1052111RefChem:788599DTXCID3030680
Show more names
MaineNSC 922NSC 9226Hydantoin>Hydantoin,99%glycollylurea
CHEBI:24628207-313-3MFCD000052592,4(3H,5H)-Imidazoledione2,4-imidazolinedione2-Imidazolin-4(or 5)-one, 2-hydroxy-HydantoinsHYDANTOINE
Database identifiers
- CAS
461-72-3- PubChem CID
- 10006
- DTXSID
DTXSID1052111- ChEMBL
CHEMBL122334- ChEBI
CHEBI:27612- UNII
- I6208298TA
- EC Number
- 207-313-3
- Nikkaji
- J2.588G
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Imidazoles
SpringerMaterials PropertiesDensity
LogP-1.53
Solubility>15 [ug/mL] (The mean of the results at pH 7.4)
Vapor Pressure0.00000747 [mmHg]
Physical DescriptionSolid; [Merck Index] White powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 218 · 218-220 °C (lit.)
- Boiling point
- 187.47 °C · 187.47°C (rough estimate)
- Density
- 1.4457 · 1.4457 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.511 · 1.5110 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- SLIGHTLY SOLUBLE
- pka
- 9.1 · pKa 9.1 (Uncertain)
- form
- Fine Powder
- color
- White to light yellow
- Water Solubility
- SLIGHTLY SOLUBLE
- Merck
- 14 · 14,4760
- BRN
- 110598 · 110598
- InChI
- 1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
- InChIKey
- WJRBRSLFGCUECM-UHFFFAOYSA-N
- SMILES
- O=C1CNC(=O)N1
- LogP
- -1.69 · -1.69
- CAS DataBase Reference
- 461 · 461-72-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6208298 TA · I6208298TA
- NIST Chemistry Reference
- 2 · 2,4-Imidazolidinedione(461-72-3)
- EPA Substance Registry System
- 2 · 2,4-Imidazolidinedione (461-72-3)
- UNSPSC Code
- 12352115 · 12352115
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25-36/37/39-27-26
- WGK Germany
- 3 · 3
- RTECS
- 8210000 · MT8210000
- TSCA
- TSCA listed
- HS Code
- 29332100 · 29332100
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 97.8% (88 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,4-Imidazolidinedione
Status: Active Update: 02-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22662
Hydantoin: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; Reproductive effects observed in humans and experimental animals; May cause impaired fertility and harm to the unborn child; [Alfa Aesar MSDS] See Imidazole.
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MT8210000
- hs_code
- 29332100
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36/37/39-27-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Imidazolidinedione: ACTIVE
Applications
DescriptionHydantoin is a fundamental structural unit of organic compounds, serving as a building block for the preparation of hydantoin drugs. Hydantoin drugs are a class of anticonvulsants. Compounds such as phenytoin or fosphenytoin incorporate the hydantoin structure and are employed in the treatment of epilepsy.
UsesThe product has been used as a substrate (at 40 °C and pH 9.0) to determine the D-hydantoinase activity in adzuki bean extract.
UsesReactant for synthesis of: N-benzyl aplysinopsin analogs as anticancer agents, D-glutamic acid based inhibitors, Antidiabetic chromonyl-2,4-thiazolidinediones, GSK-3β, inhibitors with brain permeability, Thiazolidinedione derivatives as 15-PGDH inhibitors, and Radio-sensitizing agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Additional notes
DefinitionChEBI: Hydantoin is an imidazolidine-2,4-dione.
Related reactions
421 records
Linked notes
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