6-Bromopurine - ≥98% , CAS No.767-69-1

CAS: 767-69-1 Cat. No.: B124647 Formula: C₅H₃BrN₄ Molecular Weight: 199.01 EC Number: 212-187-8

GRADE & PURITY ≥98%

Synonyms

AKOS003398781 | A9730 | 6-bromo-9H-purine | 6-Bromopurine | BP1 | SY012323 | AB21718 | Purine, 6-bromo- | SCHEMBL13014 | 6-Bromo purine | NSC-45150 | FT-0632919 | rabectedin | AC-23871 | CCG-321434 | MFCD00022648 | 6-Bromo-1H-purine | Q27458499 | 6-Bromop

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

6-Bromopurine is a brominated derivative of purine used in various organic syntheses. Used in the synthesis of several benzo-fused scaffolds with purine or pyrimidine moietes which display antitumor and anticancer properties.

Specifications

Synonyms

AKOS003398781 | A9730 | 6-bromo-9H-purine | 6-Bromopurine | BP1 | SY012323 | AB21718 | Purine, 6-bromo- | SCHEMBL13014 | 6-Bromo purine | NSC-45150 | FT-0632919 | rabectedin | AC-23871 | CCG-321434 | MFCD00022648 | 6-Bromo-1H-purine | Q27458499 | 6-Bromop

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

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

504763509

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763509

Canonical Smiles

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

IUPAC Name

6-bromo-7H-purine

InChIKey

CTGFGRDVWBZYNB-UHFFFAOYSA-N

INCHI

1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

Isomeric SMILES

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

WGK Germany

3

RTECS

UO7513000

Molecular Weight

199.01

Reaxy-Rn

5775

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5775&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: Purines and purine derivatives
• Alternative Parents: Halopyrimidines Aryl bromides Imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Halopyrimidine - Pyrimidine - Aryl halide - Aryl bromide - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): >300°C
• Molecular Weight: 199.010 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.954 Da
• Monoisotopic Mass: 197.954 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

Frequently Asked Questions

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 767-69-1, the molecular formula is C5H3BrN4, and the molecular weight is 199.01 g/mol. InChIKey CTGFGRDVWBZYNB-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.