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

CAS: 78491-02-8 Cat. No.: D136733 Formula: C₈H₁₄N₄O₇ Molecular Weight: 278.22 EC Number: 278-928-2

GRADE & PURITY ≥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

Specifications

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

508816778

Pubchem Sid Url

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

Canonical Smiles

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)

Isomeric SMILES

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

WGK Germany

2

RTECS

YS2717000

Molecular Weight

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
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Allantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Hygroscopic;Heat sensitive
• Melt Point(°C): 227-228°C
• Molecular Weight: 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