5-Bromo-1-(3-fluorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid , CAS No.886360-92-5

CAS: 886360-92-5 Cat. No.: B1330951 Molecular Weight: 326.13 PubChem CID: 2783070

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)F)CN2C=C(C=C(C2=O)C(=O)O)Br
• IUPAC Name: 5-bromo-1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• InChIKey: QAOFQFBEIXXAKX-UHFFFAOYSA-N
• INCHI: 1S/C13H9BrFNO3/c14-9-5-11(13(18)19)12(17)16(7-9)6-8-2-1-3-10(15)4-8/h1-5,7H,6H2,(H,18,19)
• Isomeric SMILES: C1=CC(=CC(=C1)F)CN2C=C(C=C(C2=O)C(=O)O)Br
• PubChem CID: 2783070
• Molecular Weight: 326.13

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 Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organobromides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Fluorobenzene - Halobenzene - Pyridinone - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen 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): 166-169
• Molecular Weight: 326.120 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 324.975 Da
• Monoisotopic Mass: 324.975 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 461.000
• 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