5-[(3,4-Difluorobenzyl)oxy]-6-oxo-1,2,3,6-tetrahydro-4-pyridinecarboxylic acid , CAS No.866008-16-4

CAS: 866008-16-4 Cat. No.: D1277519 Molecular Weight: 283.23 PubChem CID: 4207788

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CNC(=O)C(=C1C(=O)O)OCC2=CC(=C(C=C2)F)F
• IUPAC Name: 5-[(3,4-difluorophenyl)methoxy]-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylic acid
• InChIKey: PCPCDDOPWCWZAT-UHFFFAOYSA-N
• INCHI: 1S/C13H11F2NO4/c14-9-2-1-7(5-10(9)15)6-20-11-8(13(18)19)3-4-16-12(11)17/h1-2,5H,3-4,6H2,(H,16,17)(H,18,19)
• Isomeric SMILES: C1CNC(=O)C(=C1C(=O)O)OCC2=CC(=C(C=C2)F)F
• PubChem CID: 4207788
• Molecular Weight: 283.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Hydropyridines Aryl fluorides Vinylogous esters Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Hydropyridine - Vinylogous ester - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 283.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 283.066 Da
• Monoisotopic Mass: 283.066 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 438.000
• 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