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| CAS No.: | 56296-78-7 |
|---|---|
| Name: | Fluoxetine hydrochloride |
| Article Data: | 12 |
| Molecular Structure: | |
|
|
|
| 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 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
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- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium hydroxide In sulfolane; water; toluene | A 95.7% B n/a |
- 56296-78-7
Adofen
| 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 | 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% |
- 98-56-6
4-chlorobenzotrifluoride
- 56296-78-7
Adofen
| 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 | 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 | 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 | 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 | 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 |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether for 0.5h; | |
| With hydrogenchloride In ethyl acetate at 0 - 25℃; pH=1; Product distribution / selectivity; |
| 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. |