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| CAS No.: | 79617-96-2 |
|---|---|
| Name: | Sertraline |
| Molecular Structure: | |
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|
|
| Formula: | C17H17Cl2N |
| Molecular Weight: | 306.235 |
| Synonyms: | 1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, (1S-cis)-;(+)-Sertraline;(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine;CP 51974; |
| Density: | 1.25 g/cm3 |
| Melting Point: | 246 - 249oC |
| Boiling Point: | 416.3 °C at 760 mmHg |
| Flash Point: | 205.6 °C |
| Solubility: | <0.1g/L(room temperature) |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 12.03000 |
| LogP: | 5.57050 |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 79559-97-0
sertraline hydrochloride
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; toluene for 0.25h; pH=> 10; | 93% |
| With sodium hydroxide In water; ethyl acetate | 77% |
| With ammonium hydroxide In water pH=10; | |
| With sodium hydroxide In water | |
| With potassium carbonate In water at 20℃; | 10.9 g |
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; ethyl acetate for 0.25h; pH=> 10; | 93% |
| With sodium hydroxide In water; ethyl acetate for 0.25h; pH=> 10; | 93% |
- 1346228-89-4
benzyl (1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl(methyl)carbamate
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With hydrogen In methanol; dichloromethane; water at 20℃; for 5h; Inert atmosphere; | 89% |
- 79560-19-3, 79836-44-5, 124379-29-9
(4S)-4-(3,4-dichlorophenyl)-1-tetralone
- 74-89-5
methylamine
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With titanium tetrachloride In tetrahydrofuran; diethyl ether; dichloromethane at -78 - 25℃; | 88% |
- 267884-85-5
cis-(1S,4S)-N-(tert-butoxycarbonyl)-N-methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 1h; deacylation; | 85% |
- 234448-58-9
C17H16Cl2IN
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With tert.-butyl lithium In tetrahydrofuran; toluene at -78℃; | 69% |
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With cesium fluoride In N,N-dimethyl-formamide at 95℃; for 20h; diastereoselective reaction; | 65% |
- 4229-44-1
N-methylhydroxyamine hydrochloride
- 79560-19-3, 79836-44-5, 124379-29-9
(4S)-4-(3,4-dichlorophenyl)-1-tetralone
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| Stage #1: N-methylhydroxyamine hydrochloride; (4S)-4-(3,4-dichlorophenyl)-1-tetralone With sodium acetate In ethanol for 15h; Reflux; Stage #2: With Lindlar's catalyst; hydrogen In methanol; dichloromethane at 20℃; under 760.051 Torr; for 20h; | 47% |
- 79617-95-1
cis-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthaleneamine
- 79617-96-2
Sertraline
| Conditions | Yield |
|---|---|
| With potassium carbonate; lithium (hydro)trimethoxyaluminate 1) MeCN, 2) THF, reflux, 40 h; Yield given. Multistep reaction; |
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History
Sertraline (CAS NO.79617-96-2) is an antidepressant of the selective serotonin reuptake inhibitor (SSRI) class. It was introduced to the market by Pfizer in 1991. It is primarily used to treat major depression in adult outpatients as well as obsessive–compulsive, panic, and social anxiety disorders in both adults and children. In 2007, it was the most prescribed antidepressant on the U.S. retail market, with 29,652,000 prescriptions.
Specification
The Sertraline, with the CAS registry number 79617-96-2, is also known as (1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine. It belongs to the product categories of Amines; (intermediate of sertraline hcl); Sertraline. This chemical's molecular formula is C17H17Cl2N and molecular weight is 306.22958. Its IUPAC name is called (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine. This chemical's classification codes are Antidepressive agents; Central Nervous System Agents; Drug / Therapeutic Agent; Human Data; Neurotransmitter Agents; Neurotransmitter Uptake Inhibitors; Psychotropic Drugs; Serotonin Agents; Serotonin uptake inhibitors.
Physical properties of Sertraline: (1)ACD/LogP: 4.81; (2)ACD/LogD (pH 5.5): 1.77; (3)ACD/LogD (pH 7.4): 2.77; (4)ACD/BCF (pH 5.5): 2.41; (5)ACD/BCF (pH 7.4): 24.52; (6)ACD/KOC (pH 5.5): 8.89; (7)ACD/KOC (pH 7.4): 90.64; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.621; (12)Molar Refractivity: 85.82 cm3; (13)Molar Volume: 243.9 cm3; (14)Surface Tension: 48.8 dyne/cm; (15)Density: 1.25 g/cm3; (16)Flash Point: 205.6 °C; (17)Enthalpy of Vaporization: 66.96 kJ/mol; (18)Boiling Point: 416.3 °C at 760 mmHg; (19)Vapour Pressure: 3.85E-07 mmHg at 25°C.
Sertraline hydrochloride is an antidepressant of the selective serotonin reuptake inhibitor class. Sertraline is primarily used to treat major depression in adult outpatients as well as obsessive–compulsive, panic, and social anxiety disorders in both adults and children. Similarly to other antidepressants, the use of sertraline for depression may be associated with a higher rate of suicidal behavior. Due to the rarity of this side effect, statistically significant data are difficult to obtain, and suicidal behavior continues to be a subject of controversy.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1Cl)[C@H]3c2c(cccc2)[C@@H](NC)CC3
(2)InChI: InChI=1/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
(3)InChIKey: VGKDLMBJGBXTGI-SJCJKPOMBV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 5714ug/kg/9D- (5.714mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: EXCITEMENT | Journal of Clinical Psychiatry. Vol. 55, Pg. 316, 1994. |
| man | TDLo | oral | 3571mg/kg/5D- (3571mg/kg) | ENDOCRINE: ANTIDIURESIS | American Journal of Psychiatry. Vol. 152, Pg. 809, 1995. |
| women | TDLo | oral | 2mg/kg/2D-I (2mg/kg) | BEHAVIORAL: EXCITEMENT | Journal of the American Academy of Child and Adolescent Psychiatry. Vol. 35, Pg. 975, 1996. |
| women | TDLo | oral | 6mg/kg/4D-I (6mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" ENDOCRINE: ANTIDIURESIS | American Journal of Psychiatry. Vol. 152, Pg. 809, 1995. |
| women | TDLo | oral | 10500ug/kg/3W (10.5mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) ENDOCRINE: ANTIDIURESIS | Annals of Internal Medicine. Vol. 123, Pg. 811, 1995. |
| women | TDLo | oral | 28mg/kg/4W-I (28mg/kg) | BLOOD: AGRANULOCYTOSIS | Postgraduate Medical Journal. Vol. 72, Pg. 446, 1996. |
| women | TDLo | oral | 63mg/kg/10W-I (63mg/kg) | BLOOD: TUMORS | American Journal of Psychiatry. Vol. 153, Pg. 443, 1996. |
| women | TDLo | oral | 70mg/kg/7W-I (70mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | American Journal of Psychiatry. Vol. 153, Pg. 732, 1996. |