5-(Difluoromethyl)picolinic acid - ≥97% , CAS No.859538-41-3

CAS: 859538-41-3 Cat. No.: P731037 Summenformel: C₇H₅F₂NO₂ Molekulargewicht: 173.12 EG-Nummer: 864-271-4 PubChem CID: 23145481

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=NC=C1C(F)F)C(=O)O
• IUPAC Name: 5-(difluoromethyl)pyridine-2-carboxylic acid
• InChIKey: MKLFNFRBDNMKIU-UHFFFAOYSA-N
• INCHI: 1S/C7H5F2NO2/c8-6(9)4-1-2-5(7(11)12)10-3-4/h1-3,6H,(H,11,12)
• Isomere SMILES: C1=CC(=NC=C1C(F)F)C(=O)O
• PubChem CID: 23145481
• Molekulargewicht: 173.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Ebene5 Pyridinecarboxylic acids
          • Ebene6 Pyridine-2-carboxylic acids
            • Ebene7 5-alkyl-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 173.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 173.029 Da
• Monoisotopic Mass: 173.029 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• 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