5-Bromopyrimidine - ≥98% , CAS No.4595-59-9

CAS: 4595-59-9 Cat. No.: B107005 Molecular Weight: 158.98 Beilstein Registry Number: 107326 EC Number: 224-992-1

GRADE & PURITY ≥98%

Synonyms

EINECS 224-992-1 | EN300-29556 | HY-W008017 | 5Z9X6MAT38 | PS-3029 | 1,6-hexanedione | SY004103 | Pyrimidine, 5-bromo- | AM20100172 | DTXSID4063531 | HHN | STR00327 | FT-0604348 | 6-amino-1,7-dihydropurin-2-one | MFCD00006117 | 5-bromo-pyrimidine | SCHEMB

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Rapid nucleophilic displacement reactions of 5-bromopyrimidine with nucleophiles under microwave irradiation has been studied. 5-Bromopyrimidine undergoes direct metallation with lithuium diisopropylamide to yield 4-lithio-5-bromopyrimidine.

Specifications

Synonyms

EINECS 224-992-1 | EN300-29556 | HY-W008017 | 5Z9X6MAT38 | PS-3029 | 1, 6-hexanedione | SY004103 | Pyrimidine, 5-bromo- | AM20100172 | DTXSID4063531 | HHN | STR00327 | FT-0604348 | 6-amino-1, 7-dihydropurin-2-one | MFCD00006117 | 5-bromo-pyrimidine | SCHEMB

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185566
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185566
• Canonical Smiles: C1=C(C=NC=N1)Br
• IUPAC Name: 5-bromopyrimidine
• InChIKey: GYCPLYCTMDTEPU-UHFFFAOYSA-N
• INCHI: 1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
• Isomeric SMILES: C1=C(C=NC=N1)Br
• WGK Germany: 3
• Molecular Weight: 158.98
• Beilstein: 107326
• Reaxy-Rn: 107326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107326&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: 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: 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(non-human)

Mycobacterium avium (4587 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Chloroform
• Sensitivity: Light sensitive.
• Boil Point(°C): 168°C
• Melt Point(°C): 69-73°C
• Molecular Weight: 158.980 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 157.948 Da
• Monoisotopic Mass: 157.948 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 51.700
• 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. Maosheng Chen, Chenyu Ye, Chengqin Dai, Ruixiang Li, Ruijuan Qi, Chunhua Luo, Hui Peng, Hechun Lin.  (2023)  Self-assembly formation of CuI hybrid micron phosphors with tunable emission for multifunctional applications.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:36791481] [10.1016/j.jcis.2023.01.083]