Cas no 849937-91-3 (4,6-difluoropyridine-3-carboxylic acid)

4,6-difluoropyridine-3-carboxylic acid is a versatile organic compound with a strong affinity for nucleophilic substitution reactions. Its unique structure, featuring a difluorinated pyridine ring and a carboxylic acid group, offers enhanced reactivity and selectivity. This compound is highly valued in the synthesis of pharmaceuticals and agrochemicals, where it serves as a key intermediate for the development of bioactive molecules.
4,6-difluoropyridine-3-carboxylic acid structure
849937-91-3 structure
Product Name:4,6-difluoropyridine-3-carboxylic acid
CAS No:849937-91-3
MF:C6H3F2NO2
MW:159.090328454971
MDL:MFCD09031031
CID:716784
PubChem ID:12175126
Update Time:2025-10-15

4,6-difluoropyridine-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4,6-Difluoronicotinic acid
    • 3-Pyridinecarboxylicacid, 4,6-difluoro-
    • 4,6-difluoropyridine-3-carboxylic acid
    • 4,6-Difluoro-nicotinic acid
    • 3-PYRIDINECARBOXYLIC ACID, 4,6-DIFLUORO-
    • FCH864125
    • 3121AC
    • AB49331
    • AX8035105
    • 4,6-Difluoro-3-pyridinecarboxylic acid (ACI)
    • 2,4-Difluoropyridine-5-carboxylic acid
    • MDL： MFCD09031031
    • Inchi： 1S/C6H3F2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
    • InChI Key： CWAIXXHIRUVOMA-UHFFFAOYSA-N
    • SMILES： O=C(C1C(F)=CC(F)=NC=1)O

Computed Properties

  • Exact Mass: 159.01300
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 1
  • Complexity: 165
  • Topological Polar Surface Area: 50.2

Experimental Properties

  • PSA: 50.19000
  • LogP: 1.05800

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4,6-difluoropyridine-3-carboxylic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
1.2 Solvents: Water
2.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
2.2 -
2.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 2

Reaction Conditions
1.1 Reagents: Diisopropylamine ,  Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -100 °C; 45 min, -100 °C
1.2 Reagents: Iodine Solvents: Tetrahydrofuran ;  15 min, -75 °C
1.3 Reagents: Sodium sulfite Solvents: Water ;  -75 °C
2.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
2.2 Solvents: Water
3.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
3.2 -
3.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 3

Reaction Conditions
1.1 Reagents: Hydrazine Solvents: Tetrahydrofuran ;  2 h, 50 °C
2.1 Reagents: Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ;  2 h, 25 °C
3.1 Reagents: Copper sulfate Solvents: Water ;  25 min, reflux
4.1 Reagents: Diisopropylamine ,  Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -100 °C; 45 min, -100 °C
4.2 Reagents: Iodine Solvents: Tetrahydrofuran ;  15 min, -75 °C
4.3 Reagents: Sodium sulfite Solvents: Water ;  -75 °C
5.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
5.2 Solvents: Water
6.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
6.2 -
6.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 4

Reaction Conditions
1.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
1.2 -
1.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 5

Reaction Conditions
1.1 Reagents: Copper sulfate Solvents: Water ;  25 min, reflux
2.1 Reagents: Diisopropylamine ,  Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -100 °C; 45 min, -100 °C
2.2 Reagents: Iodine Solvents: Tetrahydrofuran ;  15 min, -75 °C
2.3 Reagents: Sodium sulfite Solvents: Water ;  -75 °C
3.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
3.2 Solvents: Water
4.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
4.2 -
4.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 6

Reaction Conditions
1.1 Reagents: Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ;  2 h, 25 °C
2.1 Reagents: Copper sulfate Solvents: Water ;  25 min, reflux
3.1 Reagents: Diisopropylamine ,  Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -100 °C; 45 min, -100 °C
3.2 Reagents: Iodine Solvents: Tetrahydrofuran ;  15 min, -75 °C
3.3 Reagents: Sodium sulfite Solvents: Water ;  -75 °C
4.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
4.2 Solvents: Water
5.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
5.2 -
5.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

Production Method 7

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  45 min, -100 °C
1.2 45 min, -75 °C
2.1 Reagents: Hydrazine Solvents: Tetrahydrofuran ;  2 h, 50 °C
3.1 Reagents: Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ;  2 h, 25 °C
4.1 Reagents: Copper sulfate Solvents: Water ;  25 min, reflux
5.1 Reagents: Diisopropylamine ,  Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -100 °C; 45 min, -100 °C
5.2 Reagents: Iodine Solvents: Tetrahydrofuran ;  15 min, -75 °C
5.3 Reagents: Sodium sulfite Solvents: Water ;  -75 °C
6.1 Reagents: Lithium diisopropylamide Solvents: Tetrahydrofuran ;  2 h, -75 °C; 30 min, -75 °C
6.2 Solvents: Water
7.1 Reagents: Chloro(1-methylethyl)magnesium Solvents: Tetrahydrofuran ;  1 h, 0 °C
7.2 -
7.3 Reagents: Hydrochloric acid Solvents: Water
Reference
Regiochemically flexible substitutions of di-, tri-, and tetrahalopyridines: the trialkylsilyl trick
Schlosser, Manfred; et al, Journal of Organic Chemistry, 2005, 70(7), 2494-2502

4,6-difluoropyridine-3-carboxylic acid Raw materials

4,6-difluoropyridine-3-carboxylic acid Preparation Products

4,6-difluoropyridine-3-carboxylic acid Suppliers

Amadis Chemical Company Limited
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(CAS:849937-91-3)4,6-difluoropyridine-3-carboxylic acid
Order Number:A863832
Stock Status:in Stock
Quantity:1g/5g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 08:43
Price ($):274.0/957.0

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Additional information on 4,6-difluoropyridine-3-carboxylic acid

Professional Introduction to 4,6-difluoropyridine-3-carboxylic acid (CAS No: 849937-91-3)

4,6-difluoropyridine-3-carboxylic acid, with the chemical identifier CAS No: 849937-91-3, is a fluorinated pyridine derivative that has garnered significant attention in the field of pharmaceutical and agrochemical research. This compound, characterized by its two fluorine atoms at the 4th and 6th positions of the pyridine ring and a carboxylic acid functional group at the 3rd position, exhibits unique chemical properties that make it a valuable intermediate in synthetic chemistry. The presence of fluorine atoms enhances the electronic properties of the molecule, influencing its reactivity and biological activity.

The< strong>4,6-difluoropyridine-3-carboxylic acid structure is particularly interesting due to its versatility in medicinal chemistry. The fluorine atoms can modulate the binding affinity of the molecule to biological targets, making it a useful scaffold for drug design. Recent studies have highlighted its potential in developing novel therapeutic agents targeting various diseases, including cancer and infectious disorders. The carboxylic acid moiety further extends its utility as a reactive site for further functionalization, enabling the synthesis of more complex derivatives.

In recent years, there has been a surge in research focusing on fluorinated heterocycles due to their enhanced metabolic stability and improved pharmacokinetic profiles. 4,6-difluoropyridine-3-carboxylic acid exemplifies this trend, with several studies demonstrating its role in generating potent inhibitors of key enzymes involved in disease pathways. For instance, researchers have explored its derivatives as inhibitors of tyrosine kinases, which are critical in cancer signaling pathways. The fluorinated pyridine core contributes to selective binding by improving hydrophobic interactions and reducing off-target effects.

The< strong>CAS No: 849937-91-3 designation ensures that researchers can reliably identify and source this compound for their experiments. Its synthesis involves multi-step organic reactions, often starting from commercially available pyridine precursors. Advanced synthetic methodologies, such as cross-coupling reactions and palladium-catalyzed transformations, have been employed to introduce the fluorine atoms efficiently. These synthetic routes highlight the compound's importance as a building block in modern chemical synthesis.

Beyond pharmaceutical applications, 4,6-difluoropyridine-3-carboxylic acid has shown promise in agrochemical research. Fluorinated pyridines are known for their ability to enhance the efficacy of pesticides and herbicides by improving their bioavailability and resistance to degradation. Derivatives of this compound have been investigated as potential candidates for next-generation crop protection agents, addressing the growing need for sustainable agricultural practices.

The biological activity of< strong>4,6-difluoropyridine-3-carboxylic acid is further underscored by its role in developing antiviral and antibacterial agents. The unique electronic environment created by the fluorine substituents allows for precise tuning of molecular interactions with biological targets. For example, studies have demonstrated its derivatives' ability to inhibit viral proteases by mimicking natural substrates with high specificity. This capability is crucial in combating emerging infectious diseases where rapid development of new treatments is essential.

In conclusion, 4,6-difluoropyridine-3-carboxylic acid (CAS No: 849937-91-3) represents a significant advancement in fluorinated heterocyclic chemistry. Its structural features and reactivity make it a versatile intermediate for developing innovative solutions in pharmaceuticals and agrochemicals. As research continues to uncover new applications for this compound, it is likely to remain a cornerstone in synthetic and medicinal chemistry endeavors. The ongoing exploration of its derivatives promises to yield groundbreaking therapies and sustainable agricultural innovations.

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Amadis Chemical Company Limited
(CAS:849937-91-3)4,6-difluoropyridine-3-carboxylic acid
A863832
Purity:99%/99%
Quantity:1g/5g
Price ($):274.0/957.0
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