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Niflumic acid

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Name

Niflumic acid

EINECS 224-516-2
CAS No. 4394-00-7 Density 1.449 g/cm3
PSA 62.22000 LogP 3.61520
Solubility 19mg/L(room temperature) Melting Point 203-204 °C
Formula C13H9F3N2O2 Boiling Point 378 °C at 760 mmHg
Molecular Weight 282.222 Flash Point 182.4 °C
Transport Information UN 2811 6.1/PG 3 Appearance Pale yellow crystalline powder
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4394-00-7 (Niflumic acid) Hazard Symbols HarmfulXn
Synonyms

2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate;Aza-2 dimethyl-2,3 (tetrazolyl-5)-6 diphenylamino;Nicotinic acid, 2-(alpha,alpha,alpha-trifluoro-m-toluidino)-;Acidum niflumicum;Acide niflumique;Acido niflumico;2-[(3-trifluoromethyl) phenyl] amino-3-pyridine-carboxylic acid;Forenol;Actol;2-(3-(Trifluoromethyl)anilino)nicotinic acid;Landruma;Nifumic acid USP24;2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid;carboxamido)-2-heptenoic acid Niflumic acid;3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-;

Article Data 14

Niflumic acid Synthetic route

2942-59-8

2-chloronicotinic acid

98-16-8

3-trifluoromethylaniline

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With pyridine; toluene-4-sulfonic acid In water Heating;
With potassium iodide at 100 - 140℃; for 1.5h;
137488-50-7

1-(3'-trifluoromethylphenyl)-2-methyl-4H-1,2-dihydro-pyrido-<2,3-d>-<1,3>-oxazin-4-one

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With water In methanol at 20℃; Rate constant; pH from 4.0 to 9.0, half-live-time;
137488-34-7

1-(3'-trifluoromethylphenyl)-4H-1,2-dihydro-pyrido-<2,3-d>-<1,3>-oxazin-4-one

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With water In methanol at 20℃; Rate constant; pH from 4.0 to 9.0, half-live-time;
137488-47-2

1-(3'-trifluoromethylphenyl)-2-methoxy-4H-1,2-dihydro-pyrido-<2,3-d>-<1,3>-oxazin-4-one

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With water In methanol at 20℃; Rate constant; pH from 4.0 to 8.0, half-live-time;
137488-49-4

1-(3'-trifluoromethylphenyl)-2-chloromethyl-4H-1,2-dihydro-pyrido-<2,3-d>-<1,3>-oxazin-4-one

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With water In methanol at 20℃; Rate constant; pH from 4.0 to 9.0, half-live-time;
137488-48-3

1-(3'-trifluoromethylphenyl)-2-ethoxy-4H-1,2-dihydro-pyrido-<2,3-d>-<1,3>-oxazin-4-one

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With water In methanol at 20℃; Rate constant; pH from 4.0 to 8.0, half-live-time;
137138-26-2

2-<<3-(Trifluormethyl)phenyl>amino>3-pyridincarbonsaeure-2-oxopropylester

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
With buffer pH 8.0 In 1,4-dioxane; acetonitrile at 57℃; half-life time of hydrolysis at different pH;
929257-58-9

3-morpholinopropyl 2-(3-(trifluoromethyl)phenylamino)pyridine-3-carboxylate

A

5835-79-0

4-(1-hydroxypropyl)morpholine

B

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
In phosphate buffer at 37℃; for 48h; pH=7.4; Kinetics; Further Variations:; Solvents; reaction times;
929257-57-8

4-morpholinobutyl 2-(3-(trifluoromethyl)phenylamino)pyridine-3-carboxylate

A

4344-62-1

5-(morpholin-4-yl)pentan-1-ol

B

4394-00-7

Niflumic Acid

Conditions
ConditionsYield
In phosphate buffer at 37℃; for 48h; pH=7.4; Kinetics; Further Variations:; Solvents; reaction times;
735318-84-0

2-(3-trifluoromethyl-phenylamino)nicotinic acid propylcarbamoylmethyl ester

A

107-10-8

propylamine

B

4394-00-7

Niflumic Acid

C

104749-83-9

glycolic acid proylamide

Conditions
ConditionsYield
With potassium chloride In phosphate buffer; acetonitrile at 37℃; for 0.266667h; pH=7.4; Kinetics; Enzymatic reaction;

Niflumic acid Specification

The Niflumic acid, with the CAS registry number 4394-00-7, is also known as 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride. It belongs to the product categories of Acids and Derivatives; Heterocycles; Active Pharmaceutical Ingredients; API intermediates; Aromatics; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 224-516-2. This chemical's molecular formula is C13H9F3N2O2 and molecular weight is 282.22. What's more, its systematic name is 2-{[3-(Trifluoromethyl)phenyl]amino}nicotinic acid. Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Inflammatory Agents; (4)Anti-inflammatory agents, non-steroidal; (5)Antirheumatic Agents; (6)Cyclooxygenase inhibitors; (7)Drug / Therapeutic Agent; (8)Enzyme Inhibitors; (9)Peripheral Nervous System Agents; (10)Reproductive Effect; (11)Sensory System Agents. Niflumic acid is a drug used for joint and muscular pain. It is categorized as an inhibitor of cyclooxygenase-2. In experimental biology, it has been employed to inhibit chloride channels. It is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light. This chemical can be prepared by 2-chloro pyridine-3-carboxylic acid and m-trifluoromethyl aniline.

Physical properties of Niflumic acid are: (1)ACD/LogP: 4.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.94; (6)ACD/BCF (pH 7.4): 1.11; (7)ACD/KOC (pH 5.5): 30.54; (8)ACD/KOC (pH 7.4): 4.88; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.22 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 65.629 cm3; (15)Molar Volume: 194.738 cm3; (16)Polarizability: 26.017×10-24cm3; (17)Surface Tension: 48.57 dyne/cm; (18)Density: 1.449 g/cm3; (19)Flash Point: 182.436 °C; (20)Enthalpy of Vaporization: 66.024 kJ/mol; (21)Boiling Point: 378.046 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of Niflumic acid: it can be used to produce 2-{[3-(trifluormetil)fenil]amino}-3-piridincarboxilato de ftalidilo by heating. It will need reagents triethylamine, sodium iodide and solvent acetone with the reaction time of 2 hours. The yield is about 80%.

Niflumic acid can be used to produce 2-{[3-(trifluormetil)fenil]amino}-3-piridincarboxilato de ftalidilo by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccc1)Nc2ncccc2C(=O)O
(2)Std. InChI: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
(3)Std. InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intravenous 174mg/kg (174mg/kg)   United States Patent Document. Vol. #3466373,
mouse LD50 intraperitoneal 196mg/kg (196mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 68, Pg. 683, 1972.
mouse LD50 intravenous 152mg/kg (152mg/kg)   Therapie. Vol. 22, Pg. 157, 1967.
mouse LD50 oral 350mg/kg (350mg/kg)   United States Patent Document. Vol. #4122202,
rat LD50 intraperitoneal 100mg/kg (100mg/kg)   United States Patent Document. Vol. #3466373,
rat LD50 oral 250mg/kg (250mg/kg) BEHAVIORAL: ANALGESIA Journal of Medicinal Chemistry. Vol. 16, Pg. 780, 1973.

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