2，5-Dibromo-3-methoxypyrazine - ≥95% , CAS No.489431-66-5

CAS: 489431-66-5 Cat. No.: D725624 Molecular Weight: 267.91 PubChem CID: 11140114

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=NC(=CN=C1Br)Br
• IUPAC Name: 2,5-dibromo-3-methoxypyrazine
• InChIKey: UCCBMEAEKQVQCF-UHFFFAOYSA-N
• INCHI: 1S/C5H4Br2N2O/c1-10-5-4(7)8-2-3(6)9-5/h2H,1H3
• Isomeric SMILES: COC1=NC(=CN=C1Br)Br
• PubChem CID: 11140114
• Molecular Weight: 267.91

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxypyrazines
• Alternative Parents: Alkyl aryl ethers Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxypyrazine - Alkyl aryl ether - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine 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

• Molecular Weight: 267.910 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 267.867 Da
• Monoisotopic Mass: 265.869 Da
• Topological Polar Surface Area: 35.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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