6-Chloro-2-hydroxynicotinic acid - ≥98% , CAS No.38076-76-5

CAS: 38076-76-5 Cat. No.: C193095 Summenformel: C₆H₄ClNO₃ Molekulargewicht: 173.55 EG-Nummer: 831-232-8

GRADE & PURITY ≥98%

Synonyms

EN300-132815 | A873930 | DTXSID40596851 | MFCD18343615 | 6-CHLORO-2-HYDROXYNICOTINIC ACID | AC-27231 | AKOS026727297 | 6-chloro-2-oxo-1H-pyridine-3-carboxylic acid | AS-20066 | 2-Hydroxy-6-chloronicotinic acid | SCHEMBL17503590 | HLXITPCEBVXBDJ-UHFFFAOYSA

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

EN300-132815 | A873930 | DTXSID40596851 | MFCD18343615 | 6-CHLORO-2-HYDROXYNICOTINIC ACID | AC-27231 | AKOS026727297 | 6-chloro-2-oxo-1H-pyridine-3-carboxylic acid | AS-20066 | 2-Hydroxy-6-chloronicotinic acid | SCHEMBL17503590 | HLXITPCEBVXBDJ-UHFFFAOYSA

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528757555
• Kanonisches Lächeln: C1=C(C(=O)NC(=C1)Cl)C(=O)O
• IUPAC Name: 6-chloro-2-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: HLXITPCEBVXBDJ-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO3/c7-4-2-1-3(6(10)11)5(9)8-4/h1-2H,(H,8,9)(H,10,11)
• Isomere SMILES: C1=C(C(=O)NC(=C1)Cl)C(=O)O
• Molekulargewicht: 173.55
• Reaxy-Rn: 38759861
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38759861&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Pyridinones 2-halopyridines Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - 2-halopyridine - Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 173.550 g/mol
• XLogP3: 1.300
• 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