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| CAS No.: | 61869-08-7 |
|---|---|
| Name: | Paroxetine |
| Molecular Structure: | |
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| Formula: | C19H20FNO3 |
| Molecular Weight: | 329.371 |
| Synonyms: | Piperidine,3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S-trans)-;(-)-Paroxetine;(-)-trans-4R-(4'-Fluorophenyl)-3S-((3',4'-methylenedioxyphenoxy)methyl)piperidine;Aropax;BRL 29060;Besitram;Casbol;FG 7051;Frosinor;Motivan;PaxPar;Paxetil;Paxil; |
| EINECS: | 682-717-4 |
| Density: | 1.213 g/cm3 |
| Melting Point: | 114-116 °C |
| Boiling Point: | 451.674 °C at 760 mmHg |
| Flash Point: | 226.964 °C |
| Appearance: | White solid |
| Transport Information: | UN 3249 |
| PSA: | 39.72000 |
| LogP: | 3.65530 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With acetic acid; zinc at 20℃; for 6h; | 98% |
| With acetic acid; zinc at 20℃; for 6h; | 96% |
- 105813-14-7
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-3-[3,4-(methylenedioxy)-phenoxymethyl]piperidine
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; acetic acid; isopropyl alcohol at 50℃; under 4500.45 Torr; for 15h; stereoselective reaction; | 97% |
| With hydrogen; palladium on activated charcoal In acetic acid; isopropyl alcohol at 50℃; under 4500.36 Torr; for 15h; | 96% |
| With palladium on activated charcoal; hydrogen; acetic acid In isopropyl alcohol | 92% |
| Stage #1: (3S,4R)-1-benzyl-4-(4-fluorophenyl)-3-[3,4-(methylenedioxy)-phenoxymethyl]piperidine With 1-chloroethyl chloroformate In 1,2-dichloro-ethane for 3h; Heating; Stage #2: In methanol for 2h; Heating; | 54% |
- 600135-90-8
(3S,4R)-4-(4-fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-vinyloxycarbonylpiperidine
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| Stage #1: (3S,4R)-4-(4-fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-vinyloxycarbonylpiperidine With hydrogenchloride In 1,2-dichloro-ethane for 0.75h; Stage #2: In ethanol for 1.5h; Heating; | 96% |
- 754183-64-7
(S)-5-(benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-2-one
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; | 90% |
- 200572-35-6
(3S,4R)-1-(tert-butoxycarbonyl)-4-(p-fluorophenyl)-3-[3,4-(methylenedioxy)phenoxymethyl]piperidine
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 0.333333h; | 75% |
| With trifluoroacetic acid In dichloromethane at 20℃; for 0.25h; Boc-deprotection; | 72% |
| With trifluoroacetic acid In dichloromethane for 0.25h; | 99 mg |
- 1561215-70-0
(3R,4S)-5-amino-4-((benzo[d][1,3]dioxol-5-yloxy)methyl)-3-(4-fluorophenyl)pentan-1-ol
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With di-isopropyl azodicarboxylate; triphenylphosphine In dichloromethane at 20℃; for 2.5h; Inert atmosphere; | 71% |
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With pyrrolidine; samarium diiodide In tetrahydrofuran; water at 20℃; for 0.0833333h; | 61% |
- 200114-10-9
(3S,4R)-3-(Benzo[1,3]dioxol-5-yloxymethyl)-4-(4-fluoro-phenyl)-piperidine-1-carboxylic acid methyl ester
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol; water at 110℃; for 42h; | 61% |
- 200572-35-6
(3S,4R)-1-(tert-butoxycarbonyl)-4-(p-fluorophenyl)-3-[3,4-(methylenedioxy)phenoxymethyl]piperidine
B
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane for 1.5h; Title compound not separated from byproducts.; |
- 216690-18-5
(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylic acid methyl ester
- 61869-08-7
paroxetine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: LiAlH4 / tetrahydrofuran / 20 h / Heating 2.1: 100 percent / Et3N / CH2Cl2 / 0 - 20 °C 3.1: NaH / dimethylformamide / 0.33 h / 20 °C 3.2: 52 percent / dimethylformamide / 14 h / 90 °C 4.1: 96 percent / hydrogen / Pd/C / acetic acid; propan-2-ol / 15 h / 50 °C / 4500.36 Torr View Scheme |
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Specification
The Paroxetine, with the CAS registry number 61869-08-7, is also known as (-)-trans-4R-(4'-Fluorophenyl)-3S-((3',4'-methylenedioxyphenoxy)methyl)piperidine. It belongs to the product categories of Fluorobenzene; APIs; Paroxetine; Inhibitors; Intermediates & Fine Chemicals; Isotope Labeled Compounds; Pharmaceuticals. This chemical's molecular formula is C19H20FNO3 and molecular weight is 329.37. What's more, its systematic name is (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine. Its classification codes are: (1)Antidepressant; (2)Antidepressive Agents; (3)Antidepressive agents, second-generation; (4)Central Nervous System Agents; (5)Human Data; (6)Neurotransmitter Agents; (7)Neurotransmitter Uptake Inhibitors; (8)Psychotropic Drugs; (9)Reproductive Effect; (10)Serotonin Agents; (11)Serotonin uptake inhibitors. This chemical is an antidepressant drug of the SSRI type. Paroxetine is used to treat major depression, obsessive-compulsive disorder, panic disorder, social anxiety, posttraumatic stress disorder, and generalized anxiety disorder in adult outpatients.
Physical properties of Paroxetine are: (1)ACD/LogP: 3.701; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 2.29; (7)ACD/KOC (pH 5.5): 2.11; (8)ACD/KOC (pH 7.4): 14.73; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 39.72 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 87.949 cm3; (15)Molar Volume: 271.517 cm3; (16)Polarizability: 34.866×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 226.964 °C; (20)Enthalpy of Vaporization: 71.076 kJ/mol; (21)Boiling Point: 451.674 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
(2)Std. InChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
(3)Std. InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 6700ug/kg (6.7mg/kg) | BEHAVIORAL: EXCITEMENT | American Journal of Emergency Medicine. Vol. 11, Pg. 682, 1993. |
| women | TDLo | oral | 400ug/kg (.4mg/kg) | PERIPHERAL NERVE AND SENSATION: PARESTHESIS | Journal of Clinical Psychiatry. Vol. 58, Pg. 175, 1997. |
| women | TDLo | oral | 400ug/kg (.4mg/kg) | BEHAVIORAL: REGIDITY PERIPHERAL NERVE AND SENSATION: FASCICULATIONS | British Journal of Psychiatry. Vol. 169, Pg. 522, 1996. |
| women | TDLo | oral | 1400ug/kg/7W- (1.4mg/kg) | American Journal of Psychiatry. Vol. 153, Pg. 134, 1996. | |
| women | TDLo | oral | 2800ug/kg/7D- (2.8mg/kg) | Medical Journal of Australia. Vol. 163, Pg. 390, 1995. | |
| women | TDLo | oral | 2800ug/kg/7D- (2.8mg/kg) | KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | Medical Journal of Australia. Vol. 163, Pg. 390, 1995. |
| women | TDLo | oral | 4200ug/kg/3W- (4.2mg/kg) | ENDOCRINE: HYPERGLYCEMIA | Annals of Internal Medicine. Vol. 125, Pg. 782, 1996. |
| women | TDLo | oral | 5600ug/kg/2W- (5.6mg/kg) | BEHAVIORAL: IRRITABILITY BEHAVIORAL: WAKEFULNESS BEHAVIORAL: TOXIC PSYCHOSIS | Journal of the American Academy of Child and Adolescent Psychiatry. Vol. 36, Pg. 445, 1997. |
| women | TDLo | oral | 8400ug/kg/21D (8.4mg/kg) | Netherlands Journal of Medicine. Vol. 51, Pg. 237, 1997. | |
| women | TDLo | oral | 8400ug/kg/21D (8.4mg/kg) | LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA BEHAVIORAL: COMA | Netherlands Journal of Medicine. Vol. 51, Pg. 237, 1997. |
| women | TDLo | oral | 11200ug/kg/8W (11.2mg/kg) | PERIPHERAL NERVE AND SENSATION: FASCICULATIONS | Journal of Clinical Pyschopharmacology. Vol. 16, Pg. 258, 1996. |