(Hydroxymethyl)urea - ≥97% , CAS No.1000-82-4

CAS: 1000-82-4 Cat. No.: H1067565 EC Number: 213-674-8 PubChem CID: 13842

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(NC(=O)N)O
• IUPAC Name: hydroxymethylurea
• InChIKey: VGGLHLAESQEWCR-UHFFFAOYSA-N
• INCHI: 1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)
• Isomeric SMILES: C(NC(=O)N)O
• Alternate CAS: 78200-36-9,1000-82-4
• PubChem CID: 13842
• NSC Number: 13181
• MeSH Entry Terms: N-(hydroxymethyl)urea

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboximidic acids and derivatives
      • Subclass Carboximidic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboximidic acids and derivatives
• Subclass: Carboximidic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoureas
• Alternative Parents: Carboximidamides Alkanolamines Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isourea - Carboximidamide - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
• External Descriptors: a small molecule

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

• Molecular Weight: 90.080 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 90.0429 Da
• Monoisotopic Mass: 90.0429 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 53.500
• 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