(6-Chloropyrazin-2-yl)acetic acid - ≥97% , CAS No.930798-25-7

CAS: 930798-25-7 Cat. No.: C188362 Molecular Weight: 172.57 EC Number: 807-190-1

GRADE & PURITY ≥97%

Synonyms

J-501667 | GKCGKFUOTLQOGO-UHFFFAOYSA-N | 2-Pyrazineacetic acid,6-chloro- | MFCD09907855 | DTXSID30581695 | SCHEMBL5302445 | (6-CHLOROPYRAZIN-2-YL)ACETIC ACID | 2-(6-chloropyrazin-2-yl)aceticacid | AKOS006312733 | FT-0650256 | 2-(6-chloropyrazin-2-yl)aceti

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

J-501667 | GKCGKFUOTLQOGO-UHFFFAOYSA-N | 2-Pyrazineacetic acid, 6-chloro- | MFCD09907855 | DTXSID30581695 | SCHEMBL5302445 | (6-CHLOROPYRAZIN-2-YL)ACETIC ACID | 2-(6-chloropyrazin-2-yl)aceticacid | AKOS006312733 | FT-0650256 | 2-(6-chloropyrazin-2-yl)aceti

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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: C1=C(N=C(C=N1)Cl)CC(=O)O
• IUPAC Name: 2-(6-chloropyrazin-2-yl)acetic acid
• InChIKey: GKCGKFUOTLQOGO-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O2/c7-5-3-8-2-4(9-5)1-6(10)11/h2-3H,1H2,(H,10,11)
• Isomeric SMILES: C1=C(N=C(C=N1)Cl)CC(=O)O
• Molecular Weight: 172.57
• Reaxy-Rn: 15472927
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15472927&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Aryl halide - Pyrazine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 172.570 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.004 Da
• Monoisotopic Mass: 172.004 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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