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| CAS No.: | 103628-48-4 |
|---|---|
| Name: | Sumatriptan succinate |
| Article Data: | 7 |
| Molecular Structure: | |
|
|
|
| Formula: | C18H27N3O6S |
| Molecular Weight: | 413.495 |
| Synonyms: | Sumatriptan Alginate;1-[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide succinate;3-(2-(Dimethylamino)ethyl)-N-methylindole-5-methanesulfonamide succinate (1:1);Antibet;Arcoiran;Diletan;GR 43175C;Imigran; |
| EINECS: | 600-463-4 |
| Density: | 1.243 g/cm3 |
| Melting Point: | 165-166°C |
| Boiling Point: | 497.7 °C at 760 mmHg |
| Flash Point: | 254.8 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 148.18000 |
| LogP: | 2.72870 |
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- 103628-46-2
sumatripan
- 103628-48-4
sumatriptan succinate
| Conditions | Yield |
|---|---|
| With succinic acid In acetone at 25 - 35℃; for 1 - 2h; Heating / reflux; | |
| With succinic acid In dichloromethane at 25 - 35℃; for 1 - 1.5h; Heating / reflux; | |
| With succinic acid In ethyl acetate at 25 - 35℃; for 1 - 2h; Heating / reflux; |
| Conditions | Yield |
|---|---|
| Stage #1: succinic acid; sumatripan In water; acetonitrile for 0.25 - 0.5h; Heating / reflux; Stage #2: In cyclohexane at 25 - 35℃; for 1 - 2h; | |
| In acetone for 2h; Purification / work up; Heating / reflux; | |
| In dichloromethane for 4h; Purification / work up; Heating / reflux; |
- 103628-48-4
sumatriptan succinate
- 103628-46-2
sumatripan
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water |
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Specification
The Sumatriptan succinate with CAS registry number of 103628-48-4 is also known as 1-[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide succinate. The IUPAC name is Butanedioic acid; 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide. It belongs to product categories of Indoles and derivatives; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Sumatriptan; Serotonin receptor. In addition, the formula is C18H27N3O6S and the molecular weight is 413.49. This chemical is a white crystalline powder and it is used as a serotonin 5HT1-receptor agonist.
Physical properties about Sumatriptan succinate are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.35; (4)ACD/LogD (pH 7.4): -1.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 254.8 °C; (13)Enthalpy of Vaporization: 76.57 kJ/mol; (14)Boiling Point: 497.7 °C at 760 mmHg; (15)Vapour Pressure: 4.83E-10 mmHg at 25 °C.
Preparation of Sumatriptan succinate: it is prepared by reaction of 4-hydrazino-N-methyl, benzyl sulfonamide hydrochloride and 4,4-dimethoxy-N, N-dimethyl-butylamine. The reaction needs catalysts polyphosphoric acid and sodium dihydrogen phosphate. Isopropyl ether and acetone are used as the recrystallization solvents. At last, product is obtained by condensation, rearrangement, cyclization. The yield is about 12.7%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C.C(CC(=O)O)C(=O)O
2. InChI: InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,
19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,
15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
3. InChIKey: PORMUFZNYQJOEI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD | oral | > 700mg/kg (700mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 2065, 1993. |
| dog | LD | subcutaneous | > 140mg/kg (140mg/kg) | BEHAVIORAL: TREMOR GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 2065, 1993. |
| rat | LD50 | intravenous | 43112ug/kg (43.112mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LIVER: OTHER CHANGES | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 2059, 1993. |
| rat | LD50 | oral | > 2939mg/kg (2939mg/kg) | BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 2059, 1993. |
| rat | LD50 | subcutaneous | 1680mg/kg (1680mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 21, Pg. 2059, 1993. |