3D Mol Similar

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+

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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; View all

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 NO_x.
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

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6. NMR Spectrum

13C NMR : in D2O

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

461-72-3Total: 66 Synthesis Route

57-13-6 923 Suppliers

461-72-3 151 Suppliers

Literatures:
Fenton; Wilks Journal of the Chemical Society, 1912 , vol. 101, p. 1581
Yield: null

97-59-6 498 Suppliers

461-72-3 151 Suppliers

Literatures:
Baeyer Justus Liebigs Annalen der Chemie, 1861 , vol. 117, p. 179 Justus Liebigs Annalen der Chemie, 1864 , vol. 130, p. 158
Yield: null

56-40-6 931 Suppliers

461-72-3 151 Suppliers

Literatures:
Alkaloida Vegyeszeti Gyar Patent: US4647694 A1, 1987 ;
Yield: null

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8. Precursor and Product

precursor:

291519-12-5

540-61-4

3530-79-8

57-13-6

71886-22-1

120-89-8

3720-97-6

105259-02-7

823-76-7

97-59-6

77517-12-5

462-60-2

623-33-6

56-40-6

508-37-2

6333-87-5

500880-58-0

108-13-4

5962-07-2

503-87-7

6293-20-5

86254-09-3

77287-34-4

59902-11-3

View all

product :

24039-08-5

5918-93-4

90771-20-3

699-51-4

2078-71-9

95378-36-2

33599-32-5

7761-30-0

173904-10-4

21730-69-8

462-60-2

80242-64-4

7526-77-4

10040-87-6

3304-74-3

6331-80-2

52036-17-6

6843-45-4

10040-86-5

28744-91-4

View all

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

Can Hydantoin in Skincare Products be Used Safely? Dec 14 2022
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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