2-Chloroadenine - ≥98% , CAS No.1839-18-5

CAS: 1839-18-5 Cat. No.: C123433 Molecular Weight: 169.57 EC Number: 606-011-2

GRADE & PURITY ≥98%

Synonyms

SQ 22982 | FT-0601064 | 2-chloro-7H-purin-6-amine | C2575 | AI3-52061 | BBL101268 | SY035219 | 2-chloradenin | 2-chloro-9H-purin-6-amine | CLADRIBINE IMPURITY C | 6-Amino-2-chloropurine | 6-AMINO-2-CHLORO-PURINE | 1H-Purin-6-amine, 2-chloro- | 9,12-Octade

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2-Chloroadenine is a compound useful in organic synthesis used in the preparation of 8-oxadenine derivatives.

Specifications

Synonyms

SQ 22982 | FT-0601064 | 2-chloro-7H-purin-6-amine | C2575 | AI3-52061 | BBL101268 | SY035219 | 2-chloradenin | 2-chloro-9H-purin-6-amine | CLADRIBINE IMPURITY C | 6-Amino-2-chloropurine | 6-AMINO-2-CHLORO-PURINE | 1H-Purin-6-amine, 2-chloro- | 9, 12-Octade

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504756245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756245
• Canonical Smiles: C1=NC2=NC(=NC(=C2N1)N)Cl
• IUPAC Name: 2-chloro-7H-purin-6-amine
• InChIKey: HBJGQJWNMZDFKL-UHFFFAOYSA-N
• INCHI: 1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
• Isomeric SMILES: C1=NC2=NC(=NC(=C2N1)N)Cl
• WGK Germany: 3
• Molecular Weight: 169.57
• Reaxy-Rn: 9353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9353&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Aminopyrimidines and derivatives 2-halopyrimidines Imidolactams Aryl chlorides Imidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-aminopurine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Azole - Imidazole - Azacycle - Organochloride - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

Associated Targets(Human)

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Aqueous Base (Slightly), DMSO (Very Slightly, Heated, Sonicated)
• Melt Point(°C): 384-389°C
• Molecular Weight: 169.570 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 169.016 Da
• Monoisotopic Mass: 169.016 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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

References

1. Gaofei Liu, Xin Tong, Jialing Wang, Bin Wu, Jianlin Chu, Yongchan Jian, Bingfang He.  (2021)  Reshaping the binding pocket of purine nucleoside phosphorylase for improved production of 2-halogenated-2′-deoxyadenosines.  Catalysis Science & Technology,  11  (13): (4439-4446).  [PMID:] [10.1039/D0CY02424D]