3,6-dibromopyrazine-2-carboxylic acid - ≥97% , CAS No.957230-68-1

CAS: 957230-68-1 Cat. No.: D178542 Molecular Weight: 281.89

GRADE & PURITY ≥97%

Synonyms

DTXSID50693365 | FT-0702571 | 3,6-dibromo-pyrazin-2-carboxylic acid | A847801 | AS-18910 | Z1269199236 | MFCD13193674 | 3,6-Dibromopyrazine-2-carboxylic acid | EN300-383817 | 3,6-dibromo-2-Pyrazinecarboxylicacid | AKOS015834150 | 3,6-dibromo-2-Pyrazinecar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50693365 | FT-0702571 | 3, 6-dibromo-pyrazin-2-carboxylic acid | A847801 | AS-18910 | Z1269199236 | MFCD13193674 | 3, 6-Dibromopyrazine-2-carboxylic acid | EN300-383817 | 3, 6-dibromo-2-Pyrazinecarboxylicacid | AKOS015834150 | 3, 6-dibromo-2-Pyrazinecar

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(N=C(C(=N1)Br)C(=O)O)Br
• IUPAC Name: 3,6-dibromopyrazine-2-carboxylic acid
• InChIKey: MJOLIBQBOIULPY-UHFFFAOYSA-N
• INCHI: 1S/C5H2Br2N2O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H,10,11)
• Isomeric SMILES: C1=C(N=C(C(=N1)Br)C(=O)O)Br
• Molecular Weight: 281.89
• Reaxy-Rn: 15599573
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15599573&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines
        • Level5 Pyrazine carboxylic acids and derivatives
          • Level6 Pyrazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazine carboxylic acids
• Alternative Parents: Aryl bromides Vinylogous halides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Aryl bromide - Aryl halide - Vinylogous halide - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazine carboxylic acids. These are heterocyclic compounds containing a pyrazine ring substituted by one or more carboxylic acid groups.
• 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: 281.890 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 281.846 Da
• Monoisotopic Mass: 279.848 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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