5-Bromo-2-ethynylpyrimidine - ≥95% , CAS No.1135283-08-7

CAS: 1135283-08-7 Cat. No.: B731809 Fórmula: C₆H₃BrN₂ Peso molecular: 183.01 Número EC: 958-179-4 PubChem CID: 40148038

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged,Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

528761690

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528761690

Sonrisas canónicas

C#CC1=NC=C(C=N1)Br

IUPAC Name

5-bromo-2-ethynylpyrimidine

InChIKey

ZHOLVGVOMDUCDY-UHFFFAOYSA-N

INCHI

1S/C6H3BrN2/c1-2-6-8-3-5(7)4-9-6/h1,3-4H

Isómeros SMILES

C#CC1=NC=C(C=N1)Br

PubChem CID

40148038

Peso molecular

183.01

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Punto de fusión (°C): 127-128°
• Peso molecular: 183.010 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 181.948 Da
• Monoisotopic Mass: 181.948 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• 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