1-(5-Bromopyrazin-2-yl)pyrrolidin-2-one - ≥95% , CAS No.1027512-29-3

CAS: 1027512-29-3 Cat. No.: B986803 Molecular Weight: 242.07 EC Number: 958-092-1 PubChem CID: 45787842

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1)C2=CN=C(C=N2)Br
• IUPAC Name: 1-(5-bromopyrazin-2-yl)pyrrolidin-2-one
• InChIKey: NFTRIXVTYIJOHF-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrN3O/c9-6-4-11-7(5-10-6)12-3-1-2-8(12)13/h4-5H,1-3H2
• Isomeric SMILES: C1CC(=O)N(C1)C2=CN=C(C=N2)Br
• PubChem CID: 45787842
• Molecular Weight: 242.07

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: Pyrazines
• Alternative Parents: Pyrrolidine-2-ones Imidolactams Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Aryl halide - Pyrazine - Pyrrolidone - 2-pyrrolidone - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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: 242.070 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 240.985 Da
• Monoisotopic Mass: 240.985 Da
• Topological Polar Surface Area: 46.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• 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