Hsr 6071 - ≥99% , CAS No.111374-21-1

CAS: 111374-21-1 Cat. No.: H1341433 PubChem CID: 159466

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=NC(=CN=C2)C(=O)NC3=NNN=N3
• IUPAC Name: 6-pyrrolidin-1-yl-N-(2H-tetrazol-5-yl)pyrazine-2-carboxamide
• InChIKey: LUJDHCXCWJFNOJ-UHFFFAOYSA-N
• INCHI: 1S/C10H12N8O/c19-9(13-10-14-16-17-15-10)7-5-11-6-8(12-7)18-3-1-2-4-18/h5-6H,1-4H2,(H2,13,14,15,16,17,19)
• Isomeric SMILES: C1CCN(C1)C2=NC(=CN=C2)C(=O)NC3=NNN=N3
• Alternate CAS: 111374-21-1
• PubChem CID: 159466
• MeSH Entry Terms: 6-(1-pyrrolidinyl)-N-(1H-tetrazol-5-yl)-2-pyrazinecarboxamide;HSR 6071;HSR-6071

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazinecarboxamides
• Alternative Parents: Dialkylarylamines 2-heteroaryl carboxamides Aminopyrazines Imidolactams Tetrazoles Pyrrolidines Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - 2-heteroaryl carboxamide - Dialkylarylamine - Aminopyrazine - Imidolactam - Heteroaromatic compound - Tetrazole - Pyrrolidine - Azole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazinecarboxamides. These are compounds containing a pyrazine ring which bears a carboxamide.
• 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: 260.260 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 260.113 Da
• Monoisotopic Mass: 260.113 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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