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| CAS No.: | 13311-84-7 |
|---|---|
| Name: | Flutamide |
| Molecular Structure: | |
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| 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 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
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N-(3-iodo-4-nitrophenyl)isobutyramide
- 13311-84-7
Flutamide
| 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
- 13311-84-7
Flutamide
| 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 | 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% |
| Conditions | Yield |
|---|---|
| With 6Zr(4+)*4O(2-)*6C14H8N2O4(2-)*4HO(1-) In tetrahydrofuran at 70℃; for 24h; Molecular sieve; Sealed tube; Inert atmosphere; | 53% |
- 98-16-8
3-trifluoromethylaniline
- 13311-84-7
Flutamide
| 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 | 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 | 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 |
- 13311-84-7
Flutamide
| 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 | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran at 20℃; for 2h; Glovebox; Inert atmosphere; Sealed tube; | 15.4 mg |
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Consensus Reports
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. |