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| CAS No.: | 79559-97-0 |
|---|---|
| Name: | Sertraline HCL |
| Article Data: | 33 |
| Molecular Structure: | |
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|
|
| Formula: | C17H17Cl2N.HCl |
| Molecular Weight: | 342.696 |
| Synonyms: | 1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1S,4S)-(9CI);(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenaminehydrochloride;(1S,4S)-N-Methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenaminehydrochloride;Altruline;Aremis;Atruline;Cp 51974-1;Dominum;Gladem;Lesefer;Lustral;Selectra;Sosser;Stimuloton;Zolof;Zoloft; |
| EINECS: | 200-659-6 |
| Density: | 1.37 |
| Melting Point: | 246-249 °C |
| Boiling Point: | 416.3 °C at 760 mmHg |
| Flash Point: | 205.6 °C |
| Solubility: | DMSO: ~26 mg/mL |
| Appearance: | White or white-like crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 12.03000 |
| LogP: | 6.37250 |
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- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; nitromethane at 25 - 30℃; for 1h; Product distribution / selectivity; | 97% |
- 79617-96-2
Sertraline
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In propan-1-ol at 30℃; for 1h; Product distribution / selectivity; | 96% |
| With hydrogenchloride In acetonitrile for 1h; Product distribution / selectivity; | 95% |
| With hydrogenchloride In octanol for 1h; Product distribution / selectivity; | 95% |
- 836597-67-2
(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphtalenamine citrate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In acetonitrile at 20℃; for 1h; Product distribution / selectivity; | 95% |
| With hydrogenchloride In propan-1-ol; water at 20 - 70℃; for 1h; pH=0; Product distribution / selectivity; | 90% |
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methoxypropyl acetate at 20 - 70℃; for 3h; Product distribution / selectivity; | 95% |
| With N,N-dimethylacetamide hydrochloride In 4-methyl-2-pentanone at 20 - 80℃; for 1.5h; Product distribution / selectivity; | 94% |
| With N,N-dimethylacetamide hydrochloride In acetonitrile at 20℃; for 1h; Product distribution / selectivity; | 90% |
- 928057-23-2
sertraline adipate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; nitromethane at 25 - 30℃; for 1h; Product distribution / selectivity; | 86% |
- 244223-89-0, 79617-97-3
(cis-1S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine (R)-mandelate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane; water Industrial scale; | 85% |
| With hydrogenchloride In acetonitrile at 0 - 15℃; for 0.5 - 1h; Product distribution / selectivity; | 82.6% |
| With hydrogenchloride In tert-Amyl alcohol at 25 - 30℃; for 8h; pH=2.0; Product distribution / selectivity; |
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: C17H17Cl2N*C5H9NO4 With sodium hydroxide In water; toluene at 80℃; for 3h; Stage #2: With hydrogenchloride In ethanol pH=1.0; Heating; | 83.68% |
- 928057-20-9
sertraline phthalate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; 4-methyl-2-pentanone at 25 - 70℃; for 3h; Product distribution / selectivity; | 79% |
- 928057-24-3
sertraline 4-methylbenzoate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; nitromethane at 25 - 30℃; for 1h; Product distribution / selectivity; | 79% |
- 928057-22-1
sertraline salicylate
- 79559-97-0
sertraline hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; nitromethane at 25 - 30℃; for 1h; Product distribution / selectivity; | 73% |
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Specification
The Sertraline hydrochloride with the cas number 79559-97-0, is also called (1)(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine hydrochloride; (2) Adjuvin ; (3) Atruline ; (4) Gladem ; (5) Serad ; (6) Sertraline HCl ; (7) Sertraline hydrochloride ; (8) Tatig ; (9) Tresleen ; (10) Zoloft ; (11)1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-, hydrochloride, (1S-cis)- . It belongs to the following product categories:(1)Pharmaceutical Intermediates; (2)Active PharmaceuticalIngredients; (3)APIs; (4)Inhibitors; (5)Intermediates & Fine Chemicals; (6)Pharmaceuticals; (7)Serotonin receptor
Properties of Sertraline hydrochloride are: (1)ACD/LogP: 4.81 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.77 ; (4)ACD/LogD (pH 7.4): 2.77 ; (5)ACD/BCF (pH 5.5): 2.41 ; (6)ACD/BCF (pH 7.4): 24.52 ; (7)ACD/KOC (pH 5.5): 8.89 ; (8)ACD/KOC (pH 7.4): 90.64 ; (9)#H bond acceptors: 1 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 2 ; (12)Polar Surface Area: 3.24Å2 ; (13)Flash Point: 205.6 °C ; (14)Enthalpy of Vaporization: 66.96 kJ/mol; (15)Boiling Point: 416.3 °C at 760 mmHg ; (16)Vapour Pressure: 3.85E-07 mmHg at 25°C
The Sertraline hydrochloride appears to be white or white-like crystalline powder. The Sertraline hydrochloride is mainly used for treatment with depression and obsessive-compulsive disorder. Usage and dosage: The usual dose is 50mg, once a day. Dose can be increased according to patient's condition within weeks, the maximum amount can reach 200mg/day. Please pay attention to using this medicine, because it can cause the following adverse effects: slight xerocheilia, nausea, indigestion, liquid stools and diarrhea. A few patients may show tremor, sweating, defering male ejaculation. Serum transaminase occasionally asymptomatically increase.
You can still convert the following datas into molecular structure :
1. SMILES: Cl.Clc1ccc(cc1Cl)[C@H]3c2c(cccc2)[C@@H](NC)CC3
2. InChI: InChI=1/C17H17Cl2N.ClH/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;1H/t12-,17-;/m0./s1
The Sertraline hydrochloride toxic data can be showed in the following sheet.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | oral | 2857ug/kg (2.857mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" GASTROINTESTINAL: NAUSEA OR VOMITING SKIN AND APPENDAGES (SKIN): SWEATING: OTHER | Shinkei Seishin Yakuri. Neuropsychopharmacology. Vol. 19, Pg. 395, 1997. |
| mouse | LDLo | intraperitoneal | 56mg/kg (56mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FOOD INTAKE (ANIMAL) | Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998. |
| mouse | LDLo | oral | 336mg/kg (336mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: FOOD INTAKE (ANIMAL) | Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998. |
| rat | LDLo | intraperitoneal | 56mg/kg (56mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FOOD INTAKE (ANIMAL) | Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998. |
| rat | LDLo | oral | 840mg/kg (840mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FOOD INTAKE (ANIMAL) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Drug and Chemical Toxicology. Vol. 21, Pg. 163, 1998. |
| women | TDLo | oral | 7mg/kg/2W-I (7mg/kg) | BEHAVIORAL: HEADACHE MUSCULOSKELETAL: CHANGES IN TEETH AND SUPPORTING STRUCTURES SKIN AND APPENDAGES (SKIN): SWEATING: OTHER | Journal of Clinical Psychiatry. Vol. 54, Pg. 432, 1993. |
| women | TDLo | oral | 7mg/kg/7D-I (7mg/kg) | BEHAVIORAL: EXCITEMENT | Journal of Clinical Psychiatry. Vol. 54, Pg. 321, 1993. |