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

CAS: 78491-02-8 Cat. No.: D136733 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.

Purity

≥98%

Names and Identifiers

• 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

References

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2. Xingxing Chen, Qianyun Zhong, Chenhui Cui, Li Ma, Shuang Liu, Qiang Zhang, Youshen Wu, Le An, Yilong Cheng, Shibo Ye, Xiaoming Chen, Zhen Dong, Quan Chen, Yanfeng Zhang.  (2020)  Extremely Tough, Puncture-Resistant, Transparent, and Photoluminescent Polyurethane Elastomers for Crack Self-Diagnose and Healing Tracking.  ACS Applied Materials & Interfaces,      [PMID:32597173] [10.1021/acsami.0c07727]

3. Huilong Jian, Xue Yi, Lu Yang, Shengtao Zhang, Hongru Li, Fang Gao.  (2025)  Comprehensive Experimental Insights into Ultra-Long Cycle Life of Zinc-Ion Batteries Inspired by Super Low Concentrations of a Derivative of Urea in the Zinc Sulfate Electrolyte.  LANGMUIR,      [PMID:40036492] [10.1021/acs.langmuir.5c00385]

4. Jiansheng Dong, Dunjie Fang, Meiling Xie, Yunjie Yin.  (2025)  Self-Healing and Fluorescent Carbon Dot-Embedded Polylactic Acid–Based Polyurethane (PLA–PU) Composites for Enhanced Mechanical and Diagnostic Applications.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.4c03662]

5. Yu Pan, Bowei Liu, Guorui Zhang, Gaojie Wang, Hao Guo, Rongwu Wang, Jianxin He, Hongnan Zhang.  (2025)  Biomass-based ionic skin with solvent-free, self-healing, and fiber network biomimetic structure.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.164625]