6-Chloropurine - ≥96% , CAS No.87-42-3

CAS: 87-42-3 Cat. No.: C579638 Fórmula: C₅H₃ClN₄ Peso molecular: 154.56 Beilstein Registry Number: 5774 Número CE: 201-745-6

GRADE & PURITY ≥96%

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 is used in the preparation of 9-alkylpurines through alkylation with various substituted alkyl halides in dimethyl sulfoxide. It is also used to prepare 6-succinoaminopurine.

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

≥96%

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

≥96%

Nomes e identificadores

• Pubchem Sid: 528762331
• 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

Referências

1. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]

2. Hui Wang, Haifeng Wei, Quan Huang, Hongmei Liu, Jingjing Hu, Yiyun Cheng, Jianru Xiao.  (2015)  Nucleobase-modified dendrimers as nonviral vectors for efficient and low cytotoxic gene delivery.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:26613860] [10.1016/j.colsurfb.2015.11.015]

3. Qinyi Zhang, Jiaqi Liang, Junyi Zhang, Zhidong Chang, Yanjun Zhao, Changyan Sun.  (2025)  Highly sensitive fluorescence detection of ferulic acid in food using a Zn-MOF based fluorescent probe.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40913841] [10.1016/j.saa.2025.126901]