6-Mercaptopyridine-3-carboxylic acid(MPCA) - ≥90% , CAS No.92823-43-3

CAS: 92823-43-3 Cat. No.: M400672 Molecular Weight: 155.17 EC Number: 627-799-4

GRADE & PURITY ≥90%

Synonyms

3-Pyridinecarboxylicacid,1,6-dihydro-6-thioxo- | EN300-26855 | N12019 | FT-0708185 | ASN-ARG-VAL-TYR-VAL-HIS-PRO-PHEACETATESALT | 3-Pyridinecarboxylicacid,6-mercapto- | AJ-333/25022012 | 6-Mercapto-3-pyridinecarboxylic acid | 6-sulfanylidene-1,6-dihydropy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-Pyridinecarboxylicacid, 1, 6-dihydro-6-thioxo- | EN300-26855 | N12019 | FT-0708185 | ASN-ARG-VAL-TYR-VAL-HIS-PRO-PHEACETATESALT | 3-Pyridinecarboxylicacid, 6-mercapto- | AJ-333/25022012 | 6-Mercapto-3-pyridinecarboxylic acid | 6-sulfanylidene-1, 6-dihydropy

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 504760217
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760217
• Canonical Smiles: C1=CC(=S)NC=C1C(=O)O
• IUPAC Name: 6-sulfanylidene-1H-pyridine-3-carboxylic acid
• InChIKey: JWWGTYCXARQFOT-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)
• Isomeric SMILES: C1=CC(=S)NC=C1C(=O)O
• WGK Germany: 3
• Molecular Weight: 155.17
• Reaxy-Rn: 5501818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5501818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Vinylogous amides Thiolactams Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Thiolactam - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 260-262 °C (dec.) (lit.)
• Molecular Weight: 155.180 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.004 Da
• Monoisotopic Mass: 155.004 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 242.000
• 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. Qinglan Miao, Ji Qi, Yuanyuan Li, Xinxia Fan, Dongmei Deng, Xiaoxia Yan, Haibo He, Liqiang Luo.  (2021)  Anchoring zinc-doped carbon dots on a paper-based chip for highly sensitive fluorescence detection of copper ions.  ANALYST,  146  (20): (6297-6305).  [PMID:34550118] [10.1039/D1AN01268A]