CAS No.13311-84-7,Flutamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13311-84-7
Name:	Flutamide
Article Data:	22

Formula:	C₁₁H₁₁F₃N₂O₃
Molecular Weight:	276.215
Synonyms:	m-Propionotoluidide,a,a,a-trifluoro-2-methyl-4'-nitro- (8CI);4-Nitro-3-(trifluoromethyl)isobutyranilide;Euflex;Eulexin;Flucinom;N-(Isopropylcarbonyl)-4-nitro-3-trifluoromethylaniline;NSC 147834;NSC 215876;Niftholide;Niftolide;Odyne;
EINECS:	236-341-9
Density:	1.372 g/cm³
Melting Point:	112 °C
Boiling Point:	400.3 °C at 760 mmHg
Flash Point:	195.9 °C
Appearance:	light yellow solid
Hazard Symbols:	Xn,Xi
Risk Codes:	20/21/22-63-36/37/38
Safety:	22-36-36/37/39-27-26
PSA:	74.92000
LogP:	3.80430

Synthetic route

: 1456616-25-3
N-(3-iodo-4-nitrophenyl)isobutyramide

: trimethylsilyl 2-chloro-2,2-difluoroacetate

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; silver fluoride In N,N-dimethyl-formamide at 100℃; Sealed tube; Inert atmosphere;	99%

: 344-38-7
4-bromo-1-nitro-2-(trifluoromethyl)benzene

: potassium (2-methyl-1-((trimethylsilyl)oxy)propylidene)amide

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
Stage #1: potassium (2-methyl-1-((trimethylsilyl)oxy)propylidene)amide With tris-(dibenzylideneacetone)dipalladium(0); XPhos In 1,4-dioxane at 100℃; for 0.166667h; Stage #2: 4-bromo-1-nitro-2-(trifluoromethyl)benzene In 1,4-dioxane at 100℃; for 16h;	86%

: 1939-27-1
2-methyl-N-[3-(trifluoromethyl)phenyl]propionamide

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at -5℃; for 3h;	83.3%
With sulfuric acid; nitric acid at 0 - 5℃; for 3h;	79%
With 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide at 20℃; for 5h; Ionic liquid;	69%

: 563-83-7
ISOPROPYLAMIDE

: 88-30-2
3-trifluoromethyl-4-nitrophenol

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
With 6Zr(4+)4O(2-)6C14H8N2O4(2-)*4HO(1-) In tetrahydrofuran at 70℃; for 24h; Molecular sieve; Sealed tube; Inert atmosphere;	53%

: 393-11-3
4-nitro-3-(trifluoromethyl)benzeneamine

: 79-30-1
isobutyryl chloride

: 13311-84-7
Flutamide

: 98-16-8
3-trifluoromethylaniline

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: cyanuric chloride; N-methylmorpholine / CH2Cl2 / 5 h / 0 - 5 °C 1.2: 20.0 g / CH2Cl2 / 3 h / 20 °C 2.1: 79 percent / sulfuric acid; nitric acid / 3 h / 0 - 5 °C View Scheme

: 98-08-8
α,α,α-trifluorotoluene

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sulfuric acid; nitric acid / 3 h / 20 °C 2: iron / 4 h / Reflux; Inert atmosphere 3: sulfuric acid; nitric acid / 3 h / 0 - 5 °C View Scheme

: 5131-58-8
2,4-diaminonitrobenzene

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: dmap / dichloromethane / 20 °C 2: isopentyl nitrite; copper(l) iodide / acetonitrile / 0 - 20 °C 3: copper(l) iodide; silver fluoride; N,N,N,N,-tetramethylethylenediamine / N,N-dimethyl-formamide / 100 °C / Sealed tube; Inert atmosphere View Scheme

: N-(3-amino-4-nitrophenyl)isobutyramide

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: isopentyl nitrite; copper(l) iodide / acetonitrile / 0 - 20 °C 2: copper(l) iodide; silver fluoride; N,N,N,N,-tetramethylethylenediamine / N,N-dimethyl-formamide / 100 °C / Sealed tube; Inert atmosphere View Scheme

: 393-11-3
4-nitro-3-(trifluoromethyl)benzeneamine

: 81357-56-4
Thioisobutyric acid S-pyridin-2-yl ester

: 13311-84-7
Flutamide

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran at 20℃; for 2h; Glovebox; Inert atmosphere; Sealed tube;	15.4 mg

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Consensus Reports

FLUTAMIDE(13311-84-7) is reported in EPA Genetic Toxicology Program.

Specification

The Flutamide, with the cas registry number 13311-84-7, has the IUPAC name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide. Being a kind of light yellow solid, it is nearly insoluble in water, and it is usually used as the Antiandrogen and antineoplastic (hormonal). Besides, its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; APIs; Antitumors for Research and Experimental Use; Biochemistry; Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; API's.

The characteristics of this chemical are as follows: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 392.97; (6)ACD/BCF (pH 7.4): 392.97; (7)ACD/KOC (pH 5.5): 2504.06; (8)ACD/KOC (pH 7.4): 2504.05; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.13; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 61.27 cm³; (15)Molar Volume: 201.2 cm³; (16)Polarizability: 24.29 ×10^-24 cm³; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.372 g/cm³; (19)Flash Point: 195.9 °C; (20)Enthalpy of Vaporization: 65.11 kJ/mol; (21)Boiling Point: 400.3 °C at 760 mmHg; (22)Vapour Pressure: 1.29E-06 mmHg at 25°C; (23)Exact Mass: 276.072177; (24)MonoIsotopic Mass: 276.072177; (25)Topological Polar Surface Area: 74.9; (26)Heavy Atom Count: 19; (27)Formal Charge: 0; (28)Complexity: 352.

The production method of this chemical is as below: After the nitrification of benzenyl trifluoride to have m-nitrotrifluorinemethylbenzene, and then restore to have m-trifluorinemethylaniline; Next react with iso-butyryl chloride and then go through the nitrification to produce Flutamide.

As to its usage, it is widely applied in many ways. It could be used as the NAISD male sex hormone antagonist which could restrain teststrone transforming into dihydro-testosterone; It could also be used in curing the diseases of PCa(prostatic cancer) and prostatic hyperplasia.

When you are dealing with this chemical, you should be very careful and then take some measures to protect yourself. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes, and it is irritating to rritating to eyes, respiratory system and skin. For another thing, it is harmful that may cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be dangerous. Then it will have possible risk of harm to the unborn child. Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Do remember not to breathe dust and if contacting with this chemical, take off immediately all contaminated clothing.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
(2)InChI: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
(3)InChIKey: MKXKFYHWDHIYRV-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	oral	> 2gm/kg (2000mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING GASTROINTESTINAL: OTHER CHANGES LIVER: OTHER CHANGES	Oyo Yakuri. Pharmacometrics. Vol. 45, Pg. 135, 1993.
man	TDLo	oral	310mg/kg/31D- (310mg/kg)	BEHAVIORAL: EUPHORIA	American Journal of Psychiatry. Vol. 143, Pg. 1498, 1986.
rat	LD50	intraperitoneal	289mg/kg (289mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Oyo Yakuri. Pharmacometrics. Vol. 45, Pg. 135, 1993.
rat	LD50	oral	787mg/kg (787mg/kg)	KIDNEY, URETER, AND BLADDER: HEMATURIA KIDNEY, URETER, AND BLADDER: INCONTINENCE	Oyo Yakuri. Pharmacometrics. Vol. 45, Pg. 135, 1993.