| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
6-(Trifluoromethyl)nicotinic acid does not have a defined pharmacological target as it is a synthetic intermediate and building block. The compound is used in organic synthesis and medicinal chemistry as a precursor for various pharmaceutical compounds. As a fluorinated pyridine carboxylic acid, it can be used to introduce the trifluoromethylpyridine moiety into target molecules, which is a common pharmacophore in drug discovery due to the metabolic stability and lipophilicity imparted by the CF₃ group.
|
|---|---|
| ln Vitro |
No specific in vitro pharmacological activity data are available for 6-(Trifluoromethyl)nicotinic acid as it is a synthetic intermediate. In research settings, the compound is used as a building block for synthesizing libraries of fluorinated pyridine-based compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity rather than direct biological activity.
|
| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 6-(Trifluoromethyl)nicotinic acid as it is not a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area.
|
| Enzyme Assay |
For non-cellular assays, 6-(Trifluoromethyl)nicotinic acid is characterized by standard analytical techniques including GC, HPLC, NMR, and mass spectrometry to confirm identity and purity. Purity is typically ≥98.0% by GC and ≥95.0% by neutralization titration. The compound has a density of 1.5±0.1 g/cm³, boiling point of 259.3±40.0°C, and LogP of 1.75. It has 1 hydrogen bond donor and 6 acceptors.
|
| Cell Assay |
For in vitro cell-based studies, 6-(Trifluoromethyl)nicotinic acid is not typically used as a direct test compound. It is a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken. The compound should be stored in a cool, dry place protected from light and moisture.
|
| Animal Protocol |
For in vivo animal studies, 6-(Trifluoromethyl)nicotinic acid can be formulated using vehicles such as DMSO:Tween 80:Saline (10:5:85) or DMSO:PEG300:Tween 80:Saline (10:40:5:45) for intravenous, intraperitoneal, intramuscular, or subcutaneous administration. Dosing solutions should be freshly prepared. The compound is stable at ambient temperature for a few days during shipping.
|
| ADME/Pharmacokinetics |
6-(Trifluoromethyl)nicotinic acid has a molecular weight of 191.11 and formula C₇H₄F₃NO₂. It has a density of 1.5±0.1 g/cm³, boiling point of 259.3±40.0°C, and melting point of 193-197°C. LogP: 1.75. The compound has 1 hydrogen bond donor, 6 acceptors, and 1 rotatable bond. Storage: powder at -20°C for 3 years or 4°C for 2 years; in solvent at -80°C for 6 months or -20°C for 1 month.
|
| Toxicity/Toxicokinetics |
6-(Trifluoromethyl)nicotinic acid is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Fluorinated compounds should be handled with care. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported.
|
| Additional Infomation |
6-(Trifluoromethyl)nicotinic acid (CAS 231291-22-8) is also known as 6-(trifluoromethyl)pyridine-3-carboxylic acid and 6-trifluoromethylnicotinic acid. It is a fluorinated pyridine carboxylic acid used as a building block in organic synthesis and medicinal chemistry. The compound is a biochemical reagent for biomedical research. No clinical trials or therapeutic approvals exist for the parent compound.
|
| Molecular Formula |
C7H4F3NO2
|
|---|---|
| Molecular Weight |
191.11
|
| Exact Mass |
191.019
|
| CAS # |
231291-22-8
|
| PubChem CID |
2777551
|
| Appearance |
White to off-white solid powder
|
| Density |
1.5±0.1 g/cm3
|
| Boiling Point |
259.3±40.0 °C at 760 mmHg
|
| Melting Point |
193-197 °C(lit.)
|
| Flash Point |
110.6±27.3 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.475
|
| LogP |
1.75
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
13
|
| Complexity |
204
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
FC(C1C([H])=C([H])C(C(=O)O[H])=C([H])N=1)(F)F
|
| InChi Key |
JNYLMODTPLSLIF-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
|
| Chemical Name |
6-(trifluoromethyl)pyridine-3-carboxylic acid
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
|---|
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2326 mL | 26.1629 mL | 52.3259 mL | |
| 5 mM | 1.0465 mL | 5.2326 mL | 10.4652 mL | |
| 10 mM | 0.5233 mL | 2.6163 mL | 5.2326 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
