6-Chloro-3,5-diamino-2-pyrazinecarboxamide - ≥98% , CAS No.14236-57-8

CAS: 14236-57-8 Cat. No.: C167253 Molecular Weight: 187.59 EC Number: 630-798-1

GRADE & PURITY ≥98%

Synonyms

3,5-diamino-6-chloropyrazine-2-carboxamide|14236-57-8|6-Chloro-3,5-diamino-2-pyrazinecarboxamide|6-Chloro-3,5-diaminopyrazine-2-carboxamide|SCHEMBL805324|DTXSID50345418|UYTQEWLAYXCJEC-UHFFFAOYSA-N|MFCD00010430|AKOS015894401|AS-82007|FT-0637039|EN300-78337

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 5-diamino-6-chloropyrazine-2-carboxamide | 14236-57-8 | 6-Chloro-3, 5-diamino-2-pyrazinecarboxamide | 6-Chloro-3, 5-diaminopyrazine-2-carboxamide | SCHEMBL805324 | DTXSID50345418 | UYTQEWLAYXCJEC-UHFFFAOYSA-N | MFCD00010430 | AKOS015894401 | AS-82007 | FT-0637039 | EN300-78337

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N
• IUPAC Name: 3,5-diamino-6-chloropyrazine-2-carboxamide
• InChIKey: UYTQEWLAYXCJEC-UHFFFAOYSA-N
• INCHI: 1S/C5H6ClN5O/c6-2-4(8)11-3(7)1(10-2)5(9)12/h(H2,9,12)(H4,7,8,11)
• Isomeric SMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N
• Molecular Weight: 187.59
• Reaxy-Rn: 611505
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=611505&ln=

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: 2-heteroaryl carboxamides Aminopyrazines Imidolactams Aryl chlorides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazinecarboxamide - 2-heteroaryl carboxamide - Aminopyrazine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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: 187.590 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.026 Da
• Monoisotopic Mass: 187.026 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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