5-Chloro-6-hydroxynicotinic Acid - ≥95% , CAS No.54127-63-8

CAS: 54127-63-8 Cat. No.: C153745 Molecular Weight: 173.55 Beilstein Registry Number: 22(2)166 EC Number: 628-466-6

GRADE & PURITY ≥95%

Synonyms

5-CHLORO-6-OXO-1,6-DIHYDROPYRIDINE-3-CARBOXYLIC ACID | SCHEMBL199221 | 3-Chloro-2-hydroxypyridine-5-carboxylic acid | AKOS023203854 | 5-Chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid | AMY23286 | 5-Chloro-6-hydroxynicotinic acid | C1758 | Tripelennami

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-CHLORO-6-OXO-1, 6-DIHYDROPYRIDINE-3-CARBOXYLIC ACID | SCHEMBL199221 | 3-Chloro-2-hydroxypyridine-5-carboxylic acid | AKOS023203854 | 5-Chloro-6-oxo-1, 6-dihydro-3-pyridinecarboxylic acid | AMY23286 | 5-Chloro-6-hydroxynicotinic acid | C1758 | Tripelennami

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190613
• Canonical Smiles: C1=C(C(=O)NC=C1C(=O)O)Cl
• IUPAC Name: 5-chloro-6-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: OLTRUTPHSBQWAZ-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)
• Isomeric SMILES: C1=C(C(=O)NC=C1C(=O)O)Cl
• Molecular Weight: 173.55
• Beilstein: 22(2)166
• Reaxy-Rn: 19697894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19697894&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 Pyridinones Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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): >300℃
• Molecular Weight: 173.550 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 172.988 Da
• Monoisotopic Mass: 172.988 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 280.000
• 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