Methyl 3-amino-6-chloropyrazine-2-carboxylate - ≥95% , CAS No.1458-03-3

CAS: 1458-03-3 Cat. No.: M181554 Molecular Weight: 187.6 EC Number: 850-045-2

GRADE & PURITY ≥95%

Synonyms

A808416 | FT-0647808 | EN300-86246 | AS-30865 | BCP9000912 | AC-5183 | SY025230 | 2-PYRAZINECARBOXYLIC ACID, 3-AMINO-6-CHLORO-, METHYL ESTER | JGAJCAJHSHUPGH-UHFFFAOYSA-N | SCHEMBL261816 | BCP22827 | Pyrazinecarboxylic acid, 3-amino-6-chloro-, methyl este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A808416 | FT-0647808 | EN300-86246 | AS-30865 | BCP9000912 | AC-5183 | SY025230 | 2-PYRAZINECARBOXYLIC ACID, 3-AMINO-6-CHLORO-, METHYL ESTER | JGAJCAJHSHUPGH-UHFFFAOYSA-N | SCHEMBL261816 | BCP22827 | Pyrazinecarboxylic acid, 3-amino-6-chloro-, methyl este

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191579
• Canonical Smiles: COC(=O)C1=NC(=CN=C1N)Cl
• IUPAC Name: methyl 3-amino-6-chloropyrazine-2-carboxylate
• InChIKey: JGAJCAJHSHUPGH-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
• Isomeric SMILES: COC(=O)C1=NC(=CN=C1N)Cl
• Molecular Weight: 187.6
• Reaxy-Rn: 609375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=609375&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: Aminopyrazines Imidolactams Aryl chlorides Vinylogous amides Methyl esters Heteroaromatic compounds Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds 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 - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organic oxygen compound - 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: 187.580 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 187.015 Da
• Monoisotopic Mass: 187.015 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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