Ethyl 5-chloropyrazine-2-carboxylate - ≥98% , CAS No.54013-04-6

CAS: 54013-04-6 Cat. No.: E589405 Formula: C₇H₇ClN₂O₂ Peso molecolare: 186.59 Numero EC: 840-368-7

QUALITÀ & PUREZZA ≥98%

Synonyms

ethyl 5-chloropyrazinoate | RB3338 | ethyl 5-chloropyrazine-2-carboxylate | DS-4406 | DTXSID10332763 | Ethyl5-chloropyrazine-2-carboxylate | EN300-153349 | 5-Chloropyrazine-2-carboxylic acid ethyl ester | AKOS016008199 | FT-0696397 | Pyrazinecarboxylic ac

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifiche

Sinonimi

ethyl 5-chloropyrazinoate | RB3338 | ethyl 5-chloropyrazine-2-carboxylate | DS-4406 | DTXSID10332763 | Ethyl5-chloropyrazine-2-carboxylate | EN300-153349 | 5-Chloropyrazine-2-carboxylic acid ethyl ester | AKOS016008199 | FT-0696397 | Pyrazinecarboxylic ac

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

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Purezza

≥98%

Nomi e identificatori

Pubchem Sid

508809913

Sorrisi canonici

CCOC(=O)C1=CN=C(C=N1)Cl

IUPAC Name

ethyl 5-chloropyrazine-2-carboxylate

InChIKey

CFKGDFQQELWOHA-UHFFFAOYSA-N

INCHI

1S/C7H7ClN2O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3

Isomeri SMILES

CCOC(=O)C1=CN=C(C=N1)Cl

Peso molecolare

186.59

Reaxy-Rn

779320

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=779320&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Pyrazine carboxylic acids and derivatives
• Direct Parent: Pyrazine carboxylic acids
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Aryl chloride - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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

Obiettivi associati (non umani)

Mycobacterium avium (4587 Activities)

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Mycobacterium kansasii (6484 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 186.590 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 186.02 Da
• Monoisotopic Mass: 186.02 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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