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

CAS: 4425-56-3 Cat. No.: C184561 Formula: C₅H₃N₃O₂ Peso molecolare: 137.1 Numero 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488185522

Pubchem Sid Url

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

Sorrisi canonici

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)

Isomeri SMILES

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

Peso molecolare

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
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 303 °C(dec.)
• Peso molecolare: 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

Domande frequenti

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.