2-Pyrazinecarboxylic acid - ≥98% , CAS No.98-97-5

CAS: 98-97-5 Cat. No.: P106883 Molecular Weight: 124.1 Beilstein Registry Number: 112305 EC Number: 202-718-1

GRADE & PURITY ≥98%

Synonyms

BP-30070 | EN300-19900 | 2WB23298SP | 2-pyrazinic acid | pyrazinoicacid | VGL | PYRAZINE CARBOXYLIC ACID | MLS000069596 | Pyrazinic acid | CHEBI:71311 | HMS3371F05 | Pyrazine-2-carboxylic acid | 2-Carboxypyrazine | HMS2234J12 | pyrazine 2-carboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BP-30070 | EN300-19900 | 2WB23298SP | 2-pyrazinic acid | pyrazinoicacid | VGL | PYRAZINE CARBOXYLIC ACID | MLS000069596 | Pyrazinic acid | CHEBI:71311 | HMS3371F05 | Pyrazine-2-carboxylic acid | 2-Carboxypyrazine | HMS2234J12 | pyrazine 2-carboxylic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488179593
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179593
• Canonical Smiles: C1=CN=C(C=N1)C(=O)O
• IUPAC Name: pyrazine-2-carboxylic acid
• InChIKey: NIPZZXUFJPQHNH-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)
• Isomeric SMILES: C1=CN=C(C=N1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 124.1
• Beilstein: 112305
• Reaxy-Rn: 112305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112305&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: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazine carboxylic acid - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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: pyrazinecarboxylic acid

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

Associated Targets(Human)

NAPRT Tchem Nicotinate phosphoribosyltransferase (2 Activities)

Discover Target: NAPRT

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

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Mycobacterium avium (4587 Activities)

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Mycobacterium kansasii (6484 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mycobacterium tuberculosis variant bovis (1746 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot Water：almost transparency
• Melt Point(°C): 222-225°C
• Molecular Weight: 124.100 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 124.027 Da
• Monoisotopic Mass: 124.027 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 116.000
• 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

References

1. Hu Lei, Liu Su, Song Jie, Jiang Yetao, He Aiyong, Xu Jiaxing.  (2019)  Zirconium-Containing Organic–Inorganic Nanohybrid as a Highly Efficient Catalyst for the Selective Synthesis of Biomass-Derived 2,5-Dihydroxymethylfuran in Isopropanol.  Waste and Biomass Valorization,  11  (7): (3485-3499).  [PMID:] [10.1007/s12649-019-00703-z]

2. Xia Xu, Xiangxiang Qin, Ling Wang, Xiaofang Wang, Jing Lu, Xia Qiu, Yinggui Zhu.  (2019)  Lanthanide terbium complex: synthesis, electrochemiluminescence (ECL) performance, and sensing application.  ANALYST,  144  (7): (2359-2366).  [PMID:30793728] [10.1039/C9AN00137A]

3. Lei Hu, Ning Li, Xiaoli Dai, Yuqi Guo, Yetao Jiang, Aiyong He, Jiaxing Xu.  (2018)  Highly efficient production of 2,5-dihydroxymethylfuran from biomass-derived 5-hydroxymethylfurfural over an amorphous and mesoporous zirconium phosphonate catalyst.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2018.12.001]