5-Cyanouracil - ≥98% , CAS No.4425-56-3

CAS: 4425-56-3 Cat. No.: C184561 Fórmula: C₅H₃N₃O₂ Peso molecular: 137.1 Número EC: 803-847-1

GRADE & PURITY ≥98%

Synonyms

2,4-dioxo-1H-pyrimidine-5-carbonitrile | 5-Cyano uracil | AKOS005207152 | 5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-2,4-dioxo- | C3542 | 4 5 6 7 Tetrahydroindazole | 5-cyano-2,4(1H,3H)-Pyrimidinedione | AKOS015856573 | EN300-85846 | NSC12931 | NSC-1293

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2,4-dioxo-1H-pyrimidine-5-carbonitrile | 5-Cyano uracil | AKOS005207152 | 5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-2,4-dioxo- | C3542 | 4 5 6 7 Tetrahydroindazole | 5-cyano-2,4(1H,3H)-Pyrimidinedione | AKOS015856573 | EN300-85846 | NSC12931 | NSC-1293

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488185522

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185522

Sonrisas canónicas

C1=C(C(=O)NC(=O)N1)C#N

IUPAC Name

2,4-dioxo-1H-pyrimidine-5-carbonitrile

InChIKey

HAUXRJCZDHHADG-UHFFFAOYSA-N

INCHI

1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)

Isómeros SMILES

C1=C(C(=O)NC(=O)N1)C#N

Peso molecular

137.1

Reaxy-Rn

5707

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5707&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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: 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

Objetivos asociados (humanos)

DPYD Tclin Dihydropyrimidine dehydrogenase [NADP(+)] (1 Activities)

Discover Target: DPYD

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DPYD Tclin Dihydropyrimidine dehydrogenase (17 Activities)

Discover Target: DPYD

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 303 °C(dec.)
• Peso molecular: 137.100 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 137.023 Da
• Monoisotopic Mass: 137.023 Da
• Topological Polar Surface Area: 82.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 270.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 4425-56-3, the molecular formula is C5H3N3O2, and the molecular weight is 137.1 g/mol. InChIKey HAUXRJCZDHHADG-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.