Urea， N-nitroso- - ≥95% , CAS No.13010-20-3

CAS: 13010-20-3 Cat. No.: U769709 Molecular Weight: 89.0534 EC Number: 846-796-0

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C(=O)(N)NN=O
• InChIKey: OSTGTTZJOCZWJG-UHFFFAOYSA-N
• INCHI: 1S/CH3N3O2/c2-1(5)3-4-6/h(H3,2,3,5,6)
• Isomeric SMILES: C(=O)(N)NN=O
• Molecular Weight: 89.0534

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrosoureas
• Alternative Parents: Semicarbazides Nitrosamides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrosourea - Nitrosamide - Semicarbazide - Organic n-nitroso compound - Organic nitroso compound - 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 nitrosoureas. These are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O.
• 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: 89.050 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 89.0225 Da
• Monoisotopic Mass: 89.0225 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 69.200
• 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