Acetylurea - ≥99% , CAS No.591-07-1

CAS: 591-07-1 Cat. No.: A114125 Formula: C₃H₆N₂O₂ Molecular Weight: 102.09 Beilstein Registry Number: 3(3)119 EC Number: 209-698-3

GRADE & PURITY ≥99%

Synonyms

NSC 2766 | Acetamide, N-(aminocarbonyl)- | EINECS 209-698-3 | Acetic acid, ureide | Acetylurea | n-carbamoylacetamide | N-Acetylurea | BRN 1751301 | N-(Aminocarbonyl)acetamide | Urea, acetyl- | 8KRU31I919 | NSC-2766 | Monoacetylurea | Acetylcarbamide | 1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 2766 | Acetamide, N-(aminocarbonyl)- | EINECS 209-698-3 | Acetic acid, ureide | Acetylurea | n-carbamoylacetamide | N-Acetylurea | BRN 1751301 | N-(Aminocarbonyl)acetamide | Urea, acetyl- | 8KRU31I919 | NSC-2766 | Monoacetylurea | Acetylcarbamide | 1-

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504754313
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754313
• Canonical Smiles: CC(=O)NC(=O)N
• IUPAC Name: N-carbamoylacetamide
• InChIKey: GKRZNOGGALENQJ-UHFFFAOYSA-N
• INCHI: 1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
• Isomeric SMILES: CC(=O)NC(=O)N
• RTECS: AB4331500
• Molecular Weight: 102.09
• Beilstein: 3(3)119
• Reaxy-Rn: 1751301
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751301&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas
        • Level5 Ureides
          • Level6 N-acyl ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Ureides
• Direct Parent: N-acyl ureas
• Alternative Parents: Dicarboximides Acetamides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl urea - Acetamide - Dicarboximide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl ureas. These are compounds containing an urea bearing a N-acyl group.
• 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.
• x_refractive_index: n20D 1.46
• x_boil_point_char: 332.72 ℃
• x_melt_point_char: 212-216℃
• Molecular Weight: 102.090 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 102.043 Da
• Monoisotopic Mass: 102.043 Da
• Topological Polar Surface Area: 72.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 99.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 591-07-1, the molecular formula is C3H6N2O2, and the molecular weight is 102.09 g/mol. InChIKey GKRZNOGGALENQJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.