4,6-Dihydroxy-5-nitropyrimidine - ≥98%(T) , CAS No.2164-83-2

CAS: 2164-83-2 Cat. No.: D155133 Fórmula: C₄H₃N₃O₄ Peso molecular: 157.09 Beilstein Registry Number: 24(3/4)1193 Número CE: 218-504-6

GRADE & PURITY ≥98%(T)

Synonyms

6-hydroxy-5-nitropyrimidin-4(3h)-one | 4,6-Dihydroxy-5-nitropyrimdine | AKOS000121443 | 4,6-Pyrimidinediol, 5-nitro-, (keto form) | 5-(4-Nitro-pyrazol-1-ylmethyl)-furan-2-carboxylicacid | SCHEMBL2033648 | InChI=1/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-hydroxy-5-nitropyrimidin-4(3h)-one | 4,6-Dihydroxy-5-nitropyrimdine | AKOS000121443 | 4,6-Pyrimidinediol, 5-nitro-, (keto form) | 5-(4-Nitro-pyrazol-1-ylmethyl)-furan-2-carboxylicacid | SCHEMBL2033648 | InChI=1/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H

Especificações e pureza

≥98%(T)

Mecanismos bioquímicos e fisiológicos

It is an inhibitor of thymidine phosphorylase activity. It is also a potent and selective inhibitor of 4-nitrophenol glucuronidation.

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(T)

Nomes e identificadores

• Pubchem Sid: 488185037
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185037
• Sorrisos canónicos: C1=NC(=C(C(=O)N1)[N+](=O)[O-])O
• IUPAC Name: 4-hydroxy-5-nitro-1H-pyrimidin-6-one
• InChIKey: ABTLZAVJDRUDNG-UHFFFAOYSA-N
• INCHI: 1S/C4H3N3O4/c8-3-2(7(10)11)4(9)6-1-5-3/h1H,(H2,5,6,8,9)
• SMILES isoméricas: C1=NC(=C(C(=O)N1)[N+](=O)[O-])O
• WGK Alemanha: 3
• Peso molecular: 157.09
• Beilstein: 24(3/4)1193
• Reaxy-Rn: 1569683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1569683&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyrimidones Hydroxypyrimidines Hydropyrimidines Vinylogous acids Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyrimidone - Hydroxypyrimidine - Hydropyrimidine - Pyrimidine - Vinylogous acid - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): >300 °C (lit.)
• Peso molecular: 157.080 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 157.012 Da
• Monoisotopic Mass: 157.012 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 274.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2164-83-2, the molecular formula is C4H3N3O4, and the molecular weight is 157.09 g/mol. InChIKey ABTLZAVJDRUDNG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.