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Home> Encyclopedia >Dermatological agents>Pharmaceutical Intermediates>Cosmetic Raw Materials
Allantoin structure
Allantoin structure

Allantoin

Iupac Name:(2,5-dioxoimidazolidin-4-yl)urea
CAS No.: 97-59-6
Molecular Weight:158.117
Modify Date.: 2022-11-09 10:37
Introduction: 1. Allantoin can promote skin cell growth and rapid wound healing. Used as anti-ulcer drug, mixed with dry aluminum hydroxide gel, for gastrointestinal ulcers and inflammation. The product can soften keratin, making the skin retain moisture, moist and soft, is special effects of additive in cosmetic. Allantoin and its derivatives are the quality improver and additive of many household chemical products. Allantoin protein may be formulated anti-irritant, anti-dandruff, cleaning and wound healing scalp preparations, making hair soft, shiny and elastic. The product is an amphoteric compound, can bind to a variety of material form double salts, with dark, antiseptic, analgesic, deodorant, anti-oxidation effect, and therefore is household chemical products, additives of cosmetics such as freckle cream, acne solution, shampoo , soap, toothpaste, shaving lotion, convergence liquid and antiperspirant deodorant detergent. Allantoin also is a biochemical reagents. 2. For the roles such as skin care, oral products, anti-allergy, the treatment of skin ulcers promote wound healing.3. Widely used in treatment of a variety of skin ulcers and trauma and additives of nutritional cosmetics. View more+
1. Names and Identifiers
1.1 Name
Allantoin
1.2 Synonyms

(±)-Allantoin (2,5-dioxo-4-imidazolidinyl)urea 1-(2,5-Dioxo-4-imidazolidinyl)urea 1-(2,5-Dioxoimidazolidin-4-yl)harnstoff 1-(2,5-dioxoimidazolidin-4-yl)urea 2,5-dioxo-4-imidazolidinyl urea 2,5-Dioxo-4-imidazolidinyl-urea 4H-imidazole-2,5-diol, 4-[(hydroxyiminomethyl)amino]- 4-ureido-2,5-Imidazolidinedione 5-Ureido-2,4-imidazolidindion 5-UREIDOHYDANTOIN 5-ureido-Hydantoin Alantan ALANTOIN ALL Allantin Allantoin (8CI) Allantol Alphosyl Alyonyldiurened DL-Allantoin Egopsoryl MFCD00005260 N-(2,5-Dioxo-4-imidazolidinyl)urea Psoralon Sebical Septalan toin uniderma Urea, (2,5-dioxo-4-imidazolidinyl)- Urea, (2,5-dioxo-4-imidazolidinyl)- (9CI) Urea, N-(2,5-dioxo-4-imidazolidinyl)-

1.3 CAS No.
97-59-6
1.4 CID
204
1.5 EINECS(EC#)
202-592-8
1.6 Molecular Formula
C4H6N4O3 (isomer)
1.7 Inchi
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
1.8 InChkey
POJWUDADGALRAB-UHFFFAOYSA-N
1.9 Canonical Smiles
C1(C(=O)NC(=O)N1)NC(=O)N
1.10 Isomers Smiles
C1(C(=O)NC(=O)N1)NC(=O)N
2. Properties
2.1 Density
1.65
2.1 Melting point
230℃
2.1 Boiling point
478
2.1 Refractive index
1.615
2.1 Flash Point
230-234°C
2.1 Precise Quality
158.04400
2.1 PSA
113.32000
2.1 logP
-0.43100
2.1 Solubility
H2O: soluble0.1g/10 mL, clear, colorless
2.2 AnalyticLaboratory Methods
Analyte: allantoin;; matrix: chemical identification; procedure: infrared absorption spectrophotometry with comparison to standards
2.3 Appearance
white crystalline powder
2.4 Storage
Ambient temperatures.
2.5 Color/Form
Powder
2.6 Odor
Odorless
2.7 PH
pH = 4.5 - 6 (5% in water;, 20 deg C)
2.8 Physical
DryPowder
2.9 pKa
8.96(at 25℃)
2.10 Water Solubility
0.5% at 25 C (freely disolve in alkalis)
2.11 Spectral Properties
Optically active forms are known
MASS: 76364 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 173 (Aldermaston, Eight Peak Index of Mass Spectra, U.K.)
IR: 1808 (Coblentz Society spectral collection)
2.12 Stability
Stable. Incompatible with strong oxidizing agents.
2.13 StorageTemp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 Definition
ChEBI: An imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen.
3.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 218 companies from 3 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria by 190 of 218 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 28 of 218 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P301+P312, P330, and P501
3.3 Methods of Manufacturing
Produced by oxidation of uric acid;. Also present in tobacco seeds, sugar beets, wheat sprouts.
3.4 Purification Methods
It crystallises from water or EtOH [Hartman et al. Org Synth Coll Vol II 21 1943]. [Beilstein 25 III/IV 4071.] Allantoin Preparation Products And Raw materials Raw materials
3.5 Usage
1. Allantoin can promote skin cell growth and rapid wound healing. Used as anti-ulcer drug, mixed with dry aluminum hydroxide gel, for gastrointestinal ulcers and inflammation. The product can soften keratin, making the skin retain moisture, moist and soft, is special effects of additive in cosmetic. Allantoin and its derivatives are the quality improver and additive of many household chemical products. Allantoin protein may be formulated anti-irritant, anti-dandruff, cleaning and wound healing scalp preparations, making hair soft, shiny and elastic. The product is an amphoteric compound, can bind to a variety of material form double salts, with dark, antiseptic, analgesic, deodorant, anti-oxidation effect, and therefore is household chemical products, additives of cosmetics such as freckle cream, acne solution, shampoo , soap, toothpaste, shaving lotion, convergence liquid and antiperspirant deodorant detergent. Allantoin also is a biochemical reagents. 2. For the roles such as skin care, oral products, anti-allergy, the treatment of skin ulcers promote wound healing.3. Widely used in treatment of a variety of skin ulcers and trauma and additives of nutritional cosmetics.
4. Safety and Handling
4.1 Symbol
GHS07
4.1 Hazard Codes
Xi,Xn
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S24/25
4.1 Exposure Standards and Regulations
Drug products containing active ingredients offered over-the-counter (OTC) for human use as oral wound healing agents. Allantoin ... /has/ been present in oral mucosal injury drug products for use as oral wound healing agents. Oral wound healing agents have been marketed as aids in the healing of minor oral wounds by means other than cleansing and irrigating, or by serving as a protectant. Allantoin, carbamide peroxide in anhydrous glycerin, water soluble chlorophyllins, and hydrogen peroxide in aqueous solution are safe for use as oral wound healing agents, but there are inadequate data to establish general recognition of the effectiveness of these ingredients as oral wound healing agents.
4.2 Octanol/Water Partition Coefficient
log Kow = -3.14 (est)
4.3 Hazard Declaration
H302
4.3 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
4.4 RIDADR
25kgs
4.4 Caution Statement
P301 + P312 + P330
4.4 Formulations/Preparations
Mederma, a topical skin gel produced by Merz Pharmaceuticals, LLC, 4215 Tudor Lane Greensboro, NC 27410, contains water (purified), PEG-4, allium cepa (onion) bulb extraxt, xanthan gum, allantoin, fragrance, methylparaben and sorbic acid.
4.5 WGK Germany
1
4.5 RTECS
YT1600000
4.5 Safety

Hazard Codes:?HarmfulXnIrritantXi
Risk Statements: 22-36/37/38?
R22: Harmful if swallowed
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 22-24/25-36-26?
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes
S36: Wear suitable protective clothing
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 1
RTECS: YT1600000

4.6 Specification

?Allantoin? (CAS NO.97-59-6) is also called as?MeSH Heading ;?(2,5-Dioxo-4-imidazolidinyl)urea ; 5-Ureidohydantoin ; Allantoin [USAN:BAN] ; Glyoxyldiureide ; Urea, (2,5-dioxo-4-imidazolidinyl)- ; (2,5-Dioxo-4-imidazolidinyl)urea ; 5-25-15-00338 (Beilstein Handbook Reference) ; 5-Ureido-2,4-imidazolidindion ; 5-Ureidohydantoin ; AI3-15281 ; AVC/Dienestrolcream ; Alantan ; Allantoin ; Allantol ; BRN 0102364 ; CCRIS 1958 ; Caswell No. 024 ; Cordianine ; Cutemol emollient ; EINECS 202-592-8 ; EPA Pesticide Chemical Code 085701 ; Glyoxyldiureid ; Glyoxyldiureide ; HSDB 7490 ; Hydantoin, 5-ureido- ; Sebical ; UNII-344S277G0Z ; Uniderm AUrea, N-(2,5-dioxo-4-imidazolidinyl)-?. It is a diureide of glyoxylic acid. Named after the allantois, an amniote embryonic excretory organ in which it concentrates during development in most mammals except humans and higher apes, it is a product of oxidation of uric acid by purine catabolism. After birth, it is the predominant means by which nitrogenous waste is excreted in the urine of these animals. In humans and higher apes, the metabolic pathway for conversion of uric acid to allantoin is not present, so the former is excreted.

4.7 Toxicity

RTECS? YT1600000
Chemically synthesized bulk allantoin is nature-identical, safe, non-toxic, compatible with cosmetic raw materials and meets CTFA and JSCI requirements.?

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

6. NMR Spectrum
8. Other Information
8.0 Usage
Allantoin is a useful biomarker for oxidative stress. It is a reactant for Synthesis of sulofenur analogs for use as antitumor agents. It is used as a cosmetic agent.
9. Computational chemical data
  • Molecular Weight: 158.117g/mol
  • Molecular Formula: C4H6N4O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: -2.2
  • Exact Mass: 158.04399007
  • Monoisotopic Mass: 158.04399007
  • Complexity: 225
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 113
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBjsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAICIAACAQAAAACAQAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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