Alloxan - ≥95% , CAS No.50-71-5

CAS: 50-71-5 Cat. No.: A1370006 Molecular Weight: 142.07 PubChem CID: 5781

GRADE & PURITY ≥95%

Specifications

Specifications & Purity

≥95%

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=O)C(=O)NC(=O)NC1=O
• IUPAC Name: 1,3-diazinane-2,4,5,6-tetrone
• InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N
• INCHI: 1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
• Isomeric SMILES: C1(=O)C(=O)NC(=O)NC1=O
• PubChem CID: 5781
• Molecular Weight: 142.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Hydropyrimidines Organic carbonic acids and derivatives Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - 2,5-dihydropyrimidine - Ketone - Carbonic acid derivative - Cyclic ketone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: an amine

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: 142.070 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 142.001 Da
• Monoisotopic Mass: 142.001 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 222.000
• 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

References

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