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| CAS No.: | 103628-46-2 |
|---|---|
| Name: | Sumatriptan |
| Molecular Structure: | |
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|
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| Formula: | C14H21N3O2S |
| Molecular Weight: | 295.406 |
| Synonyms: | 3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide;GR 43175;GR 43175X;Alsuma;BRN 6930870;Sumatriptanum;UNII-8R78F6L9VO;1H-Indole-5-methanesulfonamide, 3-(2-(dimethylamino)ethyl)-N-methyl-;1H-Indole-5-methanesulfonamide,3-[2-(dimethylamino)ethyl]-N-methyl-; |
| Density: | 1.243 g/cm3 |
| Melting Point: | 169-171 °C |
| Boiling Point: | 497.7 °C at 760 mmHg |
| Flash Point: | 254.8 °C |
| Solubility: | Water: 21.4 mg/mL |
| Appearance: | White to crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 73.58000 |
| LogP: | 2.79290 |
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Specification
1. Introduction of Sumatriptan
The Sumatriptan, with CAS registry number of 103628-46-2, has the IUPAC name of 1-[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide. It belongs to product categories of Active Pharmaceutical Ingredients; Sumatriptan; API's. This chemical is a white to crystalline powder. What's more, it is used for the treatment of migraine.
2. Properties of Sumatriptan
Physical properties about Sumatriptan are: (1)ACD/LogP: 0.67; (2)ACD/LogD (pH 5.5): -2.35; (3)ACD/LogD (pH 7.4): -1.21; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.609; (12)Molar Refractivity: 82.35 cm3; (13)Molar Volume: 237.6 cm3; (14)Surface Tension: 52.7 dyne/cm; (15)Density: 1.243 g/cm3; (16)Flash Point: 254.8 °C; (17)Enthalpy of Vaporization: 76.57 kJ/mol; (18)Boiling Point: 497.7 °C at 760 mmHg; (19)Vapour Pressure: 4.83E-10 mmHg at 25 °C.
3. Structure Descriptors of Sumatriptan
You could convert the following datas into the molecular structure:
1). Canonical SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
2). InChI: InChI=1S/C14H21N3O2S/c1-15-20(18,
19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
3). InChIKey: KQKPFRSPSRPDEB-UHFFFAOYSA-N
4. Toxicity of Sumatriptan
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| man | TDLo | subcutaneous | 429ug/kg/2W-I (0.429mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS | Lancet. Vol. 341, Pg. 1091, 1993. |
| man | TDLo | subcutaneous | 86mg/kg (86mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE | British Medical Journal. Vol. 304, Pg. 1415, 1992. |
| mouse | LDLo | oral | > 500mg/kg (500mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: ATAXIA | Human & Experimental Toxicology. Vol. 14, Pg. 959, 1995. |
| mouse | LDLo | subcutaneous | > 100mg/kg (100mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | Human & Experimental Toxicology. Vol. 14, Pg. 959, 1995. |
| rat | LD | intravenous | > 20mg/kg (20mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | Human & Experimental Toxicology. Vol. 14, Pg. 959, 1995. |
| rat | LD | subcutaneous | > 1gm/kg (1000mg/kg) | BEHAVIORAL: TREMOR SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Human & Experimental Toxicology. Vol. 14, Pg. 959, 1995. |
| rat | LDLo | oral | > 2gm/kg (2000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: ATAXIA | Human & Experimental Toxicology. Vol. 14, Pg. 959, 1995. |
| women | TDLo | subcutaneous | 120ug/kg (0.12mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS | Lancet. Vol. 341, Pg. 1091, 1993. |
| women | TDLo | subcutaneous | 120ug/kg (0.12mg/kg) | CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE GASTROINTESTINAL: NAUSEA OR VOMITING CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP | Annals of Internal Medicine. Vol. 129, Pg. 874, 1998. |
| women | TDLo | subcutaneous | 240ug/kg/1H-I (0.24mg/kg) | PERIPHERAL NERVE AND SENSATION: SENSORY CHANGE INVOLVING PERIPHERAL NERVE PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" | Lancet. Vol. 343, Pg. 1105, 1994 |
5. Safety Information of Sumatriptan
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
6. Use and Preparation of Sumatriptan
Preparation of Sumatriptan: it is prepared by reaction of nitrile compound. The reaction occurs in the solution of dimethylamine and methanol. Besides, the hydrogenation reaction needs catalyst 10% palladium-carbon at room temperature for 24 hours.
