5-(4-Chlorophenyl)-6-hydroxynicotinic acid - ≥96% , CAS No.1262010-75-2

CAS: 1262010-75-2 Cat. No.: C1262687 Molecular Weight: 249.65 PubChem CID: 53223013

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=CNC2=O)C(=O)O)Cl
• IUPAC Name: 5-(4-chlorophenyl)-6-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: ANDWTEUTDIJBOP-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClNO3/c13-9-3-1-7(2-4-9)10-5-8(12(16)17)6-14-11(10)15/h1-6H,(H,14,15)(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=CNC2=O)C(=O)O)Cl
• PubChem CID: 53223013
• Molecular Weight: 249.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyridinecarboxylic acids Dihydropyridinecarboxylic acids and derivatives Pyridinones Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

• Molecular Weight: 249.650 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.019 Da
• Monoisotopic Mass: 249.019 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 406.000
• 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