5-(2-Chloronicotinoyl)-2-furoic acid - ≥95% , CAS No.914203-45-5

CAS: 914203-45-5 Cat. No.: C1270624 Molecular Weight: 251.62 PubChem CID: 24723378

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(N=C1)Cl)C(=O)C2=CC=C(O2)C(=O)O
• IUPAC Name: 5-(2-chloropyridine-3-carbonyl)furan-2-carboxylic acid
• InChIKey: UJAMLVLWHIEGMN-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClNO4/c12-10-6(2-1-5-13-10)9(14)7-3-4-8(17-7)11(15)16/h1-5H,(H,15,16)
• Isomeric SMILES: C1=CC(=C(N=C1)Cl)C(=O)C2=CC=C(O2)C(=O)O
• PubChem CID: 24723378
• Molecular Weight: 251.62

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 and derivatives
• Alternative Parents: Aryl ketones Furoic acids 2-halopyridines Aryl chlorides Vinylogous halides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Furoic acid or derivatives - Furoic acid - Aryl ketone - 2-halopyridine - Aryl chloride - Aryl halide - Furan - Vinylogous halide - Heteroaromatic compound - Ketone - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Aldehyde - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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: 251.620 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 250.999 Da
• Monoisotopic Mass: 250.999 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• 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