5-Iodouracil - ≥99% , CAS No.696-07-1

CAS: 696-07-1 Cat. No.: I124244 Fórmula: C₄H₃IN₂O₂ Peso molecular: 237.98 Beilstein Registry Number: 4891 Número CE: 211-788-2

GRAU & PUREZA ≥99%

Synonyms

I0219 | PD006817 | W-104615 | Z1269147233 | 2,4(1H,3H)-Pyrimidinedione, 5-iodo- | IUR | SY015873 | MFCD00006020 | AC-19702 | AI3-50390 | FT-0620521 | PS-4031 | 5-IODO-2,4-DIHYDROXYPYRIMIDINE | AKOS026732157 | J-802152 | SCHEMBL7884 | 5-iodopyrimidine-2,4(

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

I0219 | PD006817 | W-104615 | Z1269147233 | 2,4(1H,3H)-Pyrimidinedione, 5-iodo- | IUR | SY015873 | MFCD00006020 | AC-19702 | AI3-50390 | FT-0620521 | PS-4031 | 5-IODO-2,4-DIHYDROXYPYRIMIDINE | AKOS026732157 | J-802152 | SCHEMBL7884 | 5-iodopyrimidine-2,4(

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

504754422

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754422

Sorrisos canónicos

C1=C(C(=O)NC(=O)N1)I

IUPAC Name

5-iodo-1H-pyrimidine-2,4-dione

InChIKey

KSNXJLQDQOIRIP-UHFFFAOYSA-N

INCHI

1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

SMILES isoméricas

C1=C(C(=O)NC(=O)N1)I

WGK Alemanha

3

RTECS

YR0525000

Peso molecular

237.98

Beilstein

4891

Reaxy-Rn

4891

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4891&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: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Aryl iodides Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl halide - Aryl iodide - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: organoiodine compound

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

Alvos associados (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

Raji (5516 Activities)

Explore this target

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

Alvos associados (não humanos)

L1210 (27553 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water
• Sensibilidade: Light Sensitive
• Ponto de fusão (°C): 274-276°C
• Peso molecular: 237.980 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 237.924 Da
• Monoisotopic Mass: 237.924 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 199.000
• 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

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 696-07-1, the molecular formula is C4H3IN2O2, and the molecular weight is 237.98 g/mol. InChIKey KSNXJLQDQOIRIP-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.