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Basic Information

Molecular Structure:
CAS No.:	75706-12-6
Name:	Leflunomide
Article Data:	21

Formula:	C₁₂H₉F₃N₂O₂
Molecular Weight:	270.211
Synonyms:	4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl)-;N-(4-Trifluoromethylphenyl)-5-methylisoxazole-4-carboxamide;Leflunomidum [INN-Latin];sell leflunomide;5-methyl-N-[4-(trifluoromethyl)phenyl]oxazole-4-carboxamide;5-Methylisoxazole-4-(4-trifluoromethyl) carboxanilide;Leflunamide;Isoxazole-4-carboxamide, 5-methyl-N-[4-(trifluoromethyl)phenyl]-;5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide;Arava;Leflunomida [INN-Spanish];
EINECS:	616-254-6
Density:	1.392 g/cm³
Melting Point:	163-168 °C
Boiling Point:	289.3 °C at 760 mmHg
Flash Point:	128.8 °C
Appearance:	off white crystalline solid
Hazard Symbols:	Xn, Xi
Risk Codes:	22-36/37/38
Safety:	26-36
Transport Information:	UN 2811 6.1/PG 3
PSA:	55.13000
LogP:	3.32710

Synthetic route

: C40H45AuF6N4O2

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In dichloromethane at 40℃;	98%

: 42831-50-5
5-methyl-1,2-oxazole-4-carboxylic acid

: 455-14-1
4-trifluoromethylphenylamine

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
With triethylamine; 1,1'-carbonyldiimidazole In dichloromethane at 0℃; Reagent/catalyst; Heating;	94%

: 67305-24-2
5-methylisoxazole-4-carbonyl chloride

: 455-14-1
4-trifluoromethylphenylamine

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
In diethyl ether for 0.5h; Ambient temperature;	93%
With sodium hydrogencarbonate In N,N-dimethyl acetamide; toluene	86%
With sodium hydrogencarbonate In water; toluene at 20 - 60℃; for 18h;	43%

: 455-14-1
4-trifluoromethylphenylamine

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
Stage #1: 5-methyl-1,2-oxazole-4-carboxylic acid With thionyl chloride; N,N-dimethyl-formamide In toluene at 25 - 70℃; for 6h; Stage #2: 4-trifluoromethylphenylamine In toluene at 0 - 30℃; for 6h;	62.34%

: 210627-03-5
N-(4-aminophenyl)-5-methylisoxazole-4-carboxamide

: Umemoto's reagent

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
With copper; isopentyl nitrite In acetonitrile at 0 - 15℃; for 8h; Sandmeyer Reaction; Schlenk technique; Inert atmosphere;	58%
With copper; isopentyl nitrite In acetonitrile at 0 - 15℃; Sandmeyer Reaction; Inert atmosphere;	58%

: 42831-50-5
5-methyl-1,2-oxazole-4-carboxylic acid

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / SOCl2 / 1 h / 70 °C 2: 93 percent / diethyl ether / 0.5 h / Ambient temperature View Scheme
Multi-step reaction with 3 steps 1: thionyl chloride / dichloromethane / 4 h / 40 °C 2: triethylamine / dichloromethane / 0 °C 3: copper; isopentyl nitrite / acetonitrile / 8 h / 0 - 15 °C / Schlenk technique; Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / 4 h / 50 °C / Inert atmosphere 2: sodium hydrogencarbonate / water; toluene / 18 h / 20 - 60 °C View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / 45 °C 2: caesium carbonate / butanone; water / 1 h / 45 - 55 °C View Scheme

: 455-14-1
4-trifluoromethylphenylamine

A: 67305-24-2
5-methylisoxazole-4-carbonyl chloride

B: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
With sodium hydrogencarbonate In water

: 4-methylisoxazole-4-carbonyl chloride

: 455-14-1
4-trifluoromethylphenylamine

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
In acetonitrile

: 42831-50-5
5-methyl-1,2-oxazole-4-carboxylic acid

: 90774-69-9
4-aminobenzotrifluoride hydrochloride

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
Stage #1: 5-methyl-1,2-oxazole-4-carboxylic acid With 1,1'-carbonyldiimidazole In neat (no solvent) for 0.333333h; Milling; Stage #2: 4-aminobenzotrifluoride hydrochloride In neat (no solvent) for 5h; Milling;
Stage #1: 5-methyl-1,2-oxazole-4-carboxylic acid With 1,1'-carbonyldiimidazole for 0.333333h; Milling; Green chemistry; Stage #2: 4-aminobenzotrifluoride hydrochloride for 5h; Milling; Green chemistry;

: C5H4ClNO3

: 106-50-3
1,4-phenylenediamine

: 75706-12-6
Leflunomide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane 2: copper; isopentyl nitrite / acetonitrile / 8 h / 0 - 15 °C / Schlenk technique; Inert atmosphere View Scheme

Raw Materials

67305-24-2

42831-50-5

455-14-1

90774-69-9

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Specification

The Leflunomide, with the CAS registry number 75706-12-6, is also known as 4-Isoxazolecarboxamide, 5-methyl-N-(4-(trifluoromethyl)phenyl)-; 5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide; Arava. It belongs to the product categories of Active Pharmaceutical Ingredients; API; Osteoarthritis and Rheumatoid Arthritis; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Cytokine signaling; Aromatics; Heterocycles; An immunosuppressive agent. This chemical's molecular formula is C₁₂H₉F₃N₂O₂ and molecular weight is 270.21. What's more, its systematic name is 5-Methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide. In addition, Leflunomide(CAS 75706-12-6) is off white crystalline solid which should be sealed in the container and stored in the cool and dry place.

Physical properties about Leflunomide are: (1)ACD/LogP: 2.287; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.22; (6)ACD/BCF (pH 7.4): 32.22; (7)ACD/KOC (pH 5.5): 417.95; (8)ACD/KOC (pH 7.4): 417.92; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.13 Å²; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 61.024 cm³; (15)Molar Volume: 194.108 cm³; (16)Polarizability: 24.192×10^-24 cm³; (17)Surface Tension: 40.5660018920898 dyne/cm; (18)Density: 1.392 g/cm³; (19)Flash Point: 128.771 °C; (20)Enthalpy of Vaporization: 52.861 kJ/mol; (21)Boiling Point: 289.311 °C at 760 mmHg; (22)Vapour Pressure: 0.0020000000949949 mmHg at 25°C.

Preparation of Leflunomide(CAS 75706-12-6): It can be produced by 5-methyl-isoxazole-4-carbonyl chloride and 4-trifluoromethyl-aniline. This reaction needs solvent diethyl ether at ambient temperature. The yield is 93%.

Leflunomide can be produced by 5-methyl-isoxazole-4-carbonyl chloride and 4-trifluoromethyl-aniline

Uses of Leflunomide: It is a DMARD which is used in active moderate to severe rheumatoid arthritis and psoriatic arthritis. It is also an immunomodulatory drug inhibiting dihydroorotate dehydrogenase. It can relieve symptoms of rheumatoid arthritis and psoriatic arthritis. What's more, Leflunomide (CAS 75706-12-6) can be used to produce other chemicals. For example, it can react with dimethoxymethyl-dimethyl-amine to get dimethoxymethyl-dimethyl-amine. This reaction needs solvent dioxane. The yield is 60%.

Leflunomide can react with dimethoxymethyl-dimethyl-amine to get dimethoxymethyl-dimethyl-amine

When you are using this chemical, please be cautious about it as the following: Leflunomide (CAS 75706-12-6) is harmful if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. So people should wear suitable protective clothing when contact it.

You can still convert the following datas of Leflunomide (CAS 75706-12-6) into molecular structure:
(1) SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)c2c(onc2)C
(2) Std. InChI:InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
(3) Std. InChIKey:VHOGYURTWQBHIL-UHFFFAOYSA-N

The following are the toxicity data of Leflunomide (CAS 75706-12-6) which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	185mg/kg (185mg/kg)	United States Patent Document. Vol. #5494911,
mouse	LD50	oral	445mg/kg (445mg/kg)	United States Patent Document. Vol. #5494911,
rat	LD50	intraperitoneal	170mg/kg (170mg/kg)	United States Patent Document. Vol. #5494911,
rat	LD50	oral	235mg/kg (235mg/kg)	United States Patent Document. Vol. #5494911,

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