6-Chloropurine - ≥99% , CAS No.87-42-3

CAS: 87-42-3 Cat. No.: C100147 Fórmula: C₅H₃ClN₄ Peso molecular: 154.56 Beilstein Registry Number: 5774 Número CE: 201-745-6

GRADE & PURITY ≥99%

Synonyms

6-Chloropurine, >=99% | OH8700156W | SK 6048 | 6-Chloropurine, crystalline | J-514884 | 6-Chloropurin-9-yl | W-104024 | AB02899 | HY-Y0247 | InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | STR05267 | 6-Chloro-1H-purine | Caswell No. 860 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

6-Chloropurine (6-CIPH), a 6-substituted purine derivative, is an antileukemic drug. It can be prepared by the chlorination of hypoxanthine with phosphorus oxychloride in the presence of dimethylaniline.The NMR-based conformational analysis of the products formed during the reaction of 6-CIPH with 3,4-di-O-acetyl-D-xylal and 3,4-di-O-acetyl-L-arabinal have been reported.6-CIPH can undergo palladium-catalyzed cross coupling with organostannanes at 6-position to form the corresponding arylated or alkylated products.

Specifications

Sinónimos

6-Chloropurine, >=99% | OH8700156W | SK 6048 | 6-Chloropurine, crystalline | J-514884 | 6-Chloropurin-9-yl | W-104024 | AB02899 | HY-Y0247 | InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | STR05267 | 6-Chloro-1H-purine | Caswell No. 860 |

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

504763698

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763698

Sorrisos canónicos

C1=NC2=C(N1)C(=NC=N2)Cl

IUPAC Name

6-chloro-7H-purine

InChIKey

ZKBQDFAWXLTYKS-UHFFFAOYSA-N

INCHI

1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

SMILES isoméricas

C1=NC2=C(N1)C(=NC=N2)Cl

WGK Alemanha

3

RTECS

UO7520000

Peso molecular

154.56

Beilstein

5774

Reaxy-Rn

5774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Halopyrimidines Aryl chlorides Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
• External Descriptors: a small molecule

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)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in hot water and dimethyl formamide.
• Ponto de fusão (°C): >300℃
• Peso molecular: 154.560 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 154.005 Da
• Monoisotopic Mass: 154.005 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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 87-42-3, the molecular formula is C5H3ClN4, and the molecular weight is 154.56 g/mol. InChIKey ZKBQDFAWXLTYKS-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.