ethyl 3-amino-5-chloro-pyrazine-2-carboxylate - ≥97% , CAS No.1393544-72-3

CAS: 1393544-72-3 Cat. No.: E680070 Molecular Weight: 201.61 EC Number: 828-807-0 PubChem CID: 71627063

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC=C(N=C1N)Cl
• IUPAC Name: ethyl 3-amino-5-chloropyrazine-2-carboxylate
• InChIKey: VHCHPNCLERABHA-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN3O2/c1-2-13-7(12)5-6(9)11-4(8)3-10-5/h3H,2H2,1H3,(H2,9,11)
• Isomeric SMILES: CCOC(=O)C1=NC=C(N=C1N)Cl
• PubChem CID: 71627063
• Molecular Weight: 201.61

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: Aminopyrazines Imidolactams Aryl chlorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Aminopyrazine - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary amine - 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: 201.610 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.031 Da
• Monoisotopic Mass: 201.031 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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