Diazolidinyl Urea - ≥98% , CAS No.78491-02-8

CAS: 78491-02-8 Cat. No.: D136733 Formule: C₈H₁₄N₄O₇ Poids moléculaire: 278.22 Numéro CE: 278-928-2

QUALITÉ & PURETÉ ≥98%

Synonyms

Tox21_303365 | FT-0641680 | 1,3-Bis(hydroxymethyl)-5-[1,3-bis(hydroxymethyl)ureido]hydantoin | N-[1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N inverted exclamation mark -bis(hydroxymethyl)urea | 1-[1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4

Storage

Store at 2-8°C

Shipped In

Wet ice

Spécifications

Synonymes

Tox21_303365 | FT-0641680 | 1,3-Bis(hydroxymethyl)-5-[1,3-bis(hydroxymethyl)ureido]hydantoin | N-[1,3-Bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N inverted exclamation mark -bis(hydroxymethyl)urea | 1-[1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508816778

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816778

Sourires canoniques

C(NC(=O)N(CO)C1C(=O)N(C(=O)N1CO)CO)O

IUPAC Name

1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

InChIKey

SOROIESOUPGGFO-UHFFFAOYSA-N

INCHI

1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)

Isomères SMILES

C(NC(=O)N(CO)C1C(=O)N(C(=O)N1CO)CO)O

WGK Allemagne

2

RTECS

YS2717000

Poids moléculaire

278.22

Reaxy-Rn

6527988

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6527988&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Allantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Allantoins
• Alternative Parents: Alpha amino acids and derivatives N-acyl ureas Dicarboximides Azacyclic compounds Alkanolamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Allantoin - Alpha-amino acid or derivatives - Ureide - N-acyl urea - Dicarboximide - Urea - Carbonic acid derivative - Alkanolamine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as allantoins. These are heterocyclic compounds containing an imiazolidine ring substituted by a ketone group at positions 2 and 5, and an urea at position 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Soluble in water
• Sensibilité: Hygroscopic;Heat sensitive
• Point de fusion (°C): 227-228°C
• Poids moléculaire: 278.220 g/mol
• XLogP3: -2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 278.086 Da
• Monoisotopic Mass: 278.086 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1