O-Methylisourea - ≥95% , CAS No.2440-60-0

CAS: 2440-60-0 Cat. No.: O1369970 PubChem CID: 75544

GRADE & PURITY ≥95%

Specifications

Specifications & Purity

≥95%

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=N)N
• IUPAC Name: methyl carbamimidate
• InChIKey: RMAHPRNLQIRHIJ-UHFFFAOYSA-N
• INCHI: 1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)
• Isomeric SMILES: COC(=N)N
• Alternate CAS: 2440-60-0,5329-33-9 (hydrochloride)
• PubChem CID: 75544
• MeSH Entry Terms: O-methylisourea;O-methylisourea hydrochloride;O-methylisourea monosulfate;O-methylisourea sulfate;O-methylisourea sulfate (2:1);O-methylisouronium

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 Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isourea - Carboximidamide - 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: 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

• Molecular Weight: 74.080 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 74.048 Da
• Monoisotopic Mass: 74.048 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 42.900
• 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