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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Organic Intermediates
Hydantoin structure
Hydantoin structure

Hydantoin

Iupac Name:imidazolidine-2,4-dione
CAS No.: 461-72-3
Molecular Weight:100.07606
Modify Date.: 2022-11-29 12:19
Introduction: 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 Hydantoin Preparation Products And Raw materials Raw materials View more+
1. Names and Identifiers
1.1 Name
Hydantoin
1.2 Synonyms

2,4-(3H,5H)-IMIDAZOLEDIONE 2,4-diketo-imidazolidine 2,4-dioxoimidazolidine 2,4-imidazolidindione 2,4-IMIDAZOLIDINEDIONE 2,4-IMIDAZOLINEDIONE 2-hydroxy-2-imidazolin-4(or5)-on 4H-Imidazole-2,5-diol Dantochlor EINECS 207-313-3 GLYCOLYLUREA Imidazolidine-2,4-dione imidazolidinyl-2,4-dione MFCD00005259

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1.3 CAS No.
461-72-3
1.4 CID
10006
1.5 EINECS(EC#)
207-313-3
1.6 Molecular Formula
C3H4N2O2 (isomer)
1.7 Inchi
InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
1.8 InChIkey
WJRBRSLFGCUECM-UHFFFAOYSA-N
1.9 Canonical Smiles
C1C(=O)NC(=O)N1
1.10 Isomers Smiles
C1C(=O)NC(=O)N1
2. Properties
2.1 Density
1.356
2.1 Melting point
218-223℃
2.1 Boiling point
°Cat760mmHg
2.1 Refractive index
1.702
2.1 Flash Point
°Cat760mmHg
2.1 Precise Quality
100.02700
2.1 PSA
58.20000
2.1 logP
-0.51660
2.1 Solubility
SLIGHTLY SOLUBLE
2.2 Appearance
white crystalline powder
2.3 Storage
Ambient temperatures.
2.4 Chemical Properties
White Solid
2.5 Color/Form
White to light yellow
2.6 pKa
pKa 9.1 (Uncertain)
2.7 Water Solubility
H2O: SLIGHTLY soluble
2.8 Stability
Stable under normal temperatures and pressures.
2.9 StorageTemp
Store below +30°C.
3. Use and Manufacturing
3.1 Usage
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 Hydantoin Preparation Products And Raw materials Raw materials
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
MT8210000
4.1 Report

Reported in EPA TSCA Inventory.

4.2 Safety

An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.
Safety information of Hydantoin (461-72-3):
Hazard Codes? Xi
Risk Statements? 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements? 24/25-36/37/39-27-26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S27: Take off immediately all contaminated clothing
S24/25: Avoid contact with skin and eyes
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
WGK Germany? 3
RTECS? MT8210000
HS Code? 29332100

4.3 Specification

White Solid
usageEng: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
Safety Statements:24/25-36/37/39-27-26
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
27:Take off immediately all contaminated clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Merck
14,4760
9.1 BRN
110598
9.2 Chemical Properties
White Solid
9.3 Uses
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
9.4 Uses
The product has been used as a substrate (at 40 °C and pH 9.0) to determine the D-hydantoinase activity in adzuki bean extract.
9.5 Mesh Entry Terms
Hydantoin
9.6 Manufacturing Info
2,4-Imidazolidinedione: ACTIVE
10. Computational chemical data
  • Molecular Weight: 100.07606g/mol
  • Molecular Formula: C3H4N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 100.027277375
  • Monoisotopic Mass: 100.027277375
  • Complexity: 120
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 58.2
  • Heavy Atom Count: 7
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBDMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAICIAACAQAAAACAQAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
  • When it comes to cosmetics, various ingredients are added, including effective skincare components and some additives. Each additive plays a different role and has its own significance. So, what is Hy..
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