Alloxan tetrahydrate - ≥98% , CAS No.6010-91-9

CAS: 6010-91-9 Cat. No.: A113725 Molecular Weight: 214.13 EC Number: 628-825-7

GRADE & PURITY ≥98%

Synonyms

Alloxan tetrahydrate | SB60522 | Tox21_302662 | 2,4,5,6-Tetraoxypyrimidine tetrahydrate | Pyrimidine-2,4,5,6(1H,3H)-tetraonetetrahydrate | Pyrimidine-2,4,5,6(1H,3H)-tetraone tetrahydrate | AS-57346 | Alloxan tetrahydrate, purum p.a., for the detection of

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Alloxan tetrahydrate | SB60522 | Tox21_302662 | 2, 4, 5, 6-Tetraoxypyrimidine tetrahydrate | Pyrimidine-2, 4, 5, 6(1H, 3H)-tetraonetetrahydrate | Pyrimidine-2, 4, 5, 6(1H, 3H)-tetraone tetrahydrate | AS-57346 | Alloxan tetrahydrate, purum p.a., for the detection of

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504767063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767063
• Canonical Smiles: C1(=O)C(=O)NC(=O)NC1=O.O.O.O.O
• IUPAC Name: 1,3-diazinane-2,4,5,6-tetrone;tetrahydrate
• InChIKey: JJROYYCRHFNFNC-UHFFFAOYSA-N
• INCHI: 1S/C4H2N2O4.4H2O/c7-1-2(8)5-4(10)6-3(1)9;;;;/h(H2,5,6,8,9,10);4*1H2
• Isomeric SMILES: C1(=O)C(=O)NC(=O)NC1=O.O.O.O.O
• Alternate CAS: 50-71-5
• Molecular Weight: 214.13
• Reaxy-Rn: 4573597
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4573597&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: N-acyl ureas Diazinanes Dicarboximides Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Barbiturate - Ureide - N-acyl urea - 1,3-diazinane - Dicarboximide - Ketone - Cyclic ketone - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• 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

• Melt Point(°C): 245°C
• Molecular Weight: 214.130 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 214.044 Da
• Monoisotopic Mass: 214.044 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 14
• 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: 5

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