CAS No.56296-78-7,Fluoxetine hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56296-78-7
Name:	Fluoxetine hydrochloride
Article Data:	12

Formula:	C₁₇H₁₈F₃NO^.HCl
Molecular Weight:	345.792
Synonyms:	Methyl[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine hydrochloride;
EINECS:	260-101-2
Density:	1.254g/cm³
Melting Point:	158-159 °C
Boiling Point:	395.1 °C at 760 mmHg
Flash Point:	192.8 °C
Solubility:	Soluble in dimethylsulfoxide and water.
Appearance:	White to off-white powder
Hazard Symbols:	Xn
Risk Codes:	22-38-41
Safety:	26-36/37/39
Transport Information:	UN 3249
PSA:	21.26000
LogP:	5.62790

Synthetic route

: 42142-52-9
3-methylamino-1-phenylpropan-1-ol

: 98-56-6
4-chlorobenzotrifluoride

A N-methyl-3-[(4-trifluoromethyl)phenoxy]-3-phenyl propylamine hydrochloride (fluoxetine hydrochloride): N-methyl-3-[(4-trifluoromethyl)phenoxy]-3-phenyl propylamine hydrochloride (fluoxetine hydrochloride)

B: 56296-78-7
Adofen

Conditions

Conditions	Yield
With hydrogenchloride; potassium hydroxide In sulfolane; water; toluene	A 95.7% B n/a

...Expand

: N-methyl-N-(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)benzamide

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Stage #1: N-methyl-N-(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)benzamide With pyridine hydrogenfluoride; methoxybenzene at 20℃; for 2h; Sealed tube; Stage #2: With hydrogenchloride In 1,4-dioxane; tert-butyl methyl ether; water chemoselective reaction;	95%

: 42142-52-9
3-methylamino-1-phenylpropan-1-ol

: 127-19-5
N,N-dimethyl acetamide

: 98-56-6
4-chlorobenzotrifluoride

A: 202122-33-6
N-methyl-N-(3-phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)acetamide

B: 56296-78-7
Adofen

Conditions

Conditions	Yield
Stage #1: 3-methylamino-1-phenylpropan-1-ol; N,N-dimethyl acetamide; 4-chlorobenzotrifluoride With potassium hydroxide In dimethyl sulfoxide; toluene at 85 - 110℃; Large scale; Stage #2: With hydrogenchloride In isopropyl alcohol at 75℃; for 2h; pH=2 - 3; Thermodynamic data; Kinetics; Concentration; pH-value; Reagent/catalyst; Solvent; Temperature; Time; Large scale;	A n/a B 71.7%

...Expand

: (3-hydroxy-3-phenyl-propyl)-carbamic acid benzyl ester

: 98-56-6
4-chlorobenzotrifluoride

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Stage #1: (3-hydroxy-3-phenyl-propyl)-carbamic acid benzyl ester With sodium hydride In dimethyl sulfoxide at 60℃; for 1h; Stage #2: 4-chlorobenzotrifluoride In dimethyl sulfoxide at 100℃; for 1h; Stage #3: With hydrogenchloride In diethyl ether at 20℃;	52%

: 886198-34-1
C18H17NO4

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: 100 percent / aq. lithium hydroxide / tetrahydrofuran / 1 h / Heating 2.1: lithium aluminum hydride / tetrahydrofuran 3.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 3.2: dimethylsulfoxide / 1 h / 100 °C 3.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme

: 871926-94-2
3,4-dihydroxy-4-phenyl-piperidine-1-carboxylic acid benzyl ester

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 54 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating 2.1: 100 percent / aq. lithium hydroxide / tetrahydrofuran / 1 h / Heating 3.1: lithium aluminum hydride / tetrahydrofuran 4.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 4.2: dimethylsulfoxide / 1 h / 100 °C 4.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: 18 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating 2.1: lithium aluminum hydride / tetrahydrofuran 3.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 3.2: dimethylsulfoxide / 1 h / 100 °C 3.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme

Yield

Multi-step reaction with 4 steps
1.1: 54 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating
2.1: 100 percent / aq. lithium hydroxide / tetrahydrofuran / 1 h / Heating
3.1: lithium aluminum hydride / tetrahydrofuran
4.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C
4.2: dimethylsulfoxide / 1 h / 100 °C
4.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C
View Scheme

Multi-step reaction with 3 steps
1.1: 18 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating
2.1: lithium aluminum hydride / tetrahydrofuran
3.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C
3.2: dimethylsulfoxide / 1 h / 100 °C
3.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C
View Scheme

: 462647-76-3
(3-oxo-3-phenyl-propyl)-carbamic acid benzyl ester

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: lithium aluminum hydride / tetrahydrofuran 2.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 2.2: dimethylsulfoxide / 1 h / 100 °C 2.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme

: 733810-73-6
phenylmethyl 4-phenylhexahydropyridine-1-carboxylate

: 56296-78-7
Adofen

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: OsO4; NMO 2.1: 54 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating 3.1: 100 percent / aq. lithium hydroxide / tetrahydrofuran / 1 h / Heating 4.1: lithium aluminum hydride / tetrahydrofuran 5.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 5.2: dimethylsulfoxide / 1 h / 100 °C 5.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: OsO4; NMO 2.1: 18 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating 3.1: lithium aluminum hydride / tetrahydrofuran 4.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C 4.2: dimethylsulfoxide / 1 h / 100 °C 4.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: OsO4; NMO
2.1: 54 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating
3.1: 100 percent / aq. lithium hydroxide / tetrahydrofuran / 1 h / Heating
4.1: lithium aluminum hydride / tetrahydrofuran
5.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C
5.2: dimethylsulfoxide / 1 h / 100 °C
5.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C
View Scheme

Multi-step reaction with 4 steps
1.1: OsO4; NMO
2.1: 18 percent / cerium ammonium nitrate / acetonitrile / 0.5 h / Heating
3.1: lithium aluminum hydride / tetrahydrofuran
4.1: sodium hydride / dimethylsulfoxide / 1 h / 60 °C
4.2: dimethylsulfoxide / 1 h / 100 °C
4.3: 52 percent / aq. hydrochloric acid / diethyl ether / 20 °C
View Scheme

: 54910-89-3, 57226-07-0, 100568-02-3, 100568-03-4, 59333-67-4
FLUOXETINE

: 56296-78-7
Adofen

Conditions

Conditions	Yield
With hydrogenchloride In diethyl ether for 0.5h;
With hydrogenchloride In ethyl acetate at 0 - 25℃; pH=1; Product distribution / selectivity;

: 42142-52-9
3-methylamino-1-phenylpropan-1-ol

: 98-56-6
4-chlorobenzotrifluoride

: 56296-78-7
Adofen

Conditions

Conditions	Yield
In ISOPROPYLAMIDE; water; toluene

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Specification

The IUPAC name of Benzenepropanamine,N-methyl-g-[4-(trifluoromethyl)phenoxy]-,hydrochloride (1:1) is N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride. With the CAS registry number 56296-78-7, it is also named as Fluoxetine hydrochloride; (+-)-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine hydrochloride. The product's categories are intermediates & fine chemicals; isotope labeled compounds; pharmaceuticals; serotonin. It is white to off-white powder which is used as an antidepressant. This chemical is selective serotonin reuptake inhibitor which binds to the human 5-HT transporter with a K i of 0.9 nmol/l and is between 150- and 900- fold selective over 5-HT 1A, 5-HT 2A, H 1, α 1, α 2-adrenergic, and muscarinic receptors

The other characteristics of Benzenepropanamine,N-methyl-g-[4-(trifluoromethyl)phenoxy]-,hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.25; (7)ACD/KOC (pH 5.5): 3.27; (8)ACD/KOC (pH 7.4): 11.92; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Enthalpy of Vaporization: 64.52 kJ/mol; (13)Vapour Pressure: 1.88E-06 mmHg at 25°C; (14)Rotatable Bond Count: 6; (15)Exact Mass: 345.110727; (16)MonoIsotopic Mass: 345.110727; (17)Topological Polar Surface Area: 21.3; (18)Heavy Atom Count: 23; (19)Complexity: 308.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and irritating to skin, especially risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Cl.FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2;
2. InChI:InChI=1/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H.

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD	oral	> 50mg/kg (50mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
child	TDLo	oral	26mg/kg (26mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD GASTROINTESTINAL: NAUSEA OR VOMITING	Journal of the American Academy of Child and Adolescent Psychiatry. Vol. 28, Pg. 587, 1989.
dog	LD	oral	> 100mg/kg (100mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
guinea pig	LD	oral	> 250mg/kg (250mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
human	TDLo	oral	7770ug/kg (7.77mg/kg)	BEHAVIORAL: TREMOR CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) GASTROINTESTINAL: NAUSEA OR VOMITING	American Journal of Emergency Medicine. Vol. 10, Pg. 115, 1992.
man	TDLo	oral	3733ug/kg/24H (3.733mg/kg)	BEHAVIORAL: SLEEP BEHAVIORAL: EUPHORIA BEHAVIORAL: AGGRESSION	American Journal of Psychiatry. Vol. 143, Pg. 686, 1985.
man	TDLo	oral	12mg/kg/8W-I (12mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"	American Journal of Psychiatry. Vol. 150, Pg. 1750, 1993.
man	TDLo	oral	208mg/kg/2Y-I (208mg/kg)	BEHAVIORAL: ANOREXIA (HUMAN BEHAVIORAL: MUSCLE WEAKNESS LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	Mayo Clinic Proceedings. Vol. 74, Pg. 692, 1999.
monkey	LD	oral	> 50mg/kg (50mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		Toxicology and Applied Pharmacology. Vol. 32, Pg. 129, 1975.
mouse	LD50	oral	248mg/kg (248mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
rat	LD50	oral	452mg/kg (452mg/kg)		Journal of Clinical Psychiatry. Vol. 46(3, Pg. Sec,
women	TDLo	oral	400ug/kg (0.4mg/kg)	BEHAVIORAL: EXCITEMENT	Journal of Clinical Psychiatry. Vol. 50, Pg. 339, 1989.
women	TDLo	oral	800ug/kg/2D-I (0.8mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: PULSE RATE	Journal of Clinical Psychiatry. Vol. 52, Pg. 174, 1991.
women	TDLo	oral	2800ug/kg/1W- (2.8mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Journal of Clinical Psychiatry. Vol. 55, Pg. 118, 1994.
women	TDLo	oral	5600ug/kg/2W- (5.6mg/kg)	SKIN AND APPENDAGES (SKIN): HAIR: OTHER	British Journal of Psychiatry. Vol. 159, Pg. 737, 1991.
women	TDLo	oral	5600ug/kg/2W- (5.6mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: HEADACHE MUSCULOSKELETAL: CHANGES IN TEETH AND SUPPORTING STRUCTURES	Journal of Clinical Psychiatry. Vol. 54, Pg. 432, 1993.
women	TDLo	oral	8mg/kg/4W-I (8mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) BEHAVIORAL: HEADACHE	Journal of Clinical Psychiatry. Vol. 54, Pg. 235, 1993.
women	TDLo	oral	8400ug/kg/3W- (8.4mg/kg)	CARDIAC: CHANGE IN RATE VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Annals of Emergency Medicine. Vol. 20, Pg. 194, 1991.
women	TDLo	oral	13600ug/kg (13.6mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): "DERMATITIS, IRRITATIVE: AFTER SYSTEMIC EXPOSURE"	Journal of Toxicology, Clinical Toxicology. Vol. 27, Pg. 389, 1989.
women	TDLo	oral	17mg/kg/2W-I (17mg/kg)	BEHAVIORAL: ANOREXIA (HUMAN	Journal of Clinical Psychiatry. Vol. 55, Pg. 118, 1994.
women	TDLo	oral	28mg/kg/7W-I (28mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Medical Journal of Australia. Vol. 156, Pg. 364, 1992.