Chelidamic acid monohydrate - ≥98% , CAS No.199926-39-1

CAS: 199926-39-1 Cat. No.: C302702 Molecular Weight: 201.14

GRADE & PURITY ≥98%

Synonyms

SCHEMBL113302 | 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid monohydrate | AKOS015998637 | Chelidamic acid hydrate | 4-Oxo-1H-pyridine-2,6-dicarboxylic acid;hydrate | 4-HYDROXYPYRIDINE-2,6-DICARBOXYLIC ACID HYDRATE | Chelidamic acid hydrate, >=97.0% (d

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL113302 | 4-Oxo-1, 4-dihydropyridine-2, 6-dicarboxylic acid monohydrate | AKOS015998637 | Chelidamic acid hydrate | 4-Oxo-1H-pyridine-2, 6-dicarboxylic acid;hydrate | 4-HYDROXYPYRIDINE-2, 6-DICARBOXYLIC ACID HYDRATE | Chelidamic acid hydrate, >=97.0% (d

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198018
• Canonical Smiles: C1=C(NC(=CC1=O)C(=O)O)C(=O)O.O
• IUPAC Name: 4-oxo-1H-pyridine-2,6-dicarboxylic acid;hydrate
• InChIKey: SNGPHFVJWBKEDG-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO5.H2O/c9-3-1-4(6(10)11)8-5(2-3)7(12)13;/h1-2H,(H,8,9)(H,10,11)(H,12,13);1H2
• Isomeric SMILES: C1=C(NC(=CC1=O)C(=O)O)C(=O)O.O
• Molecular Weight: 201.14
• Reaxy-Rn: 15751868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15751868&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 Heteroaromatic compounds Cyclic ketones Carboxylic acids Azacyclic 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 - Cyclic ketone - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen 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

Chemical and Physical Properties

• Melt Point(°C): 267 °C
• Molecular Weight: 201.130 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 201.027 Da
• Monoisotopic Mass: 201.027 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 320.000
• 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: 2

XLogP3

References

1. Peipei Ji, Xiuwu Wang, Lianpei Zhou, Guiyang Zhou, Tao Chen.  (2025)  Compartmentalization of Brönsted Acid/Pybox-Ru(II) by Polymeric Micelles for One-Pot Tandem Catalysis.  ChemistrySelect,  10  (15): (e202501120).  [PMID:] [10.1002/slct.202501120]