Product Name

  • Name

    Sumatriptan

  • EINECS
  • CAS No. 103628-46-2
  • Article Data10
  • CAS DataBase
  • Density 1.243 g/cm3
  • Solubility Water: 21.4 mg/mL
  • Melting Point 169-171 °C
  • Formula C14H21N3O2S
  • Boiling Point 497.7 °C at 760 mmHg
  • Molecular Weight 295.406
  • Flash Point 254.8 °C
  • Transport Information
  • Appearance White to crystalline powder
  • Safety 26
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 103628-46-2 (Sumatriptan)
  • Hazard Symbols IrritantXi
  • 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-;
  • PSA 73.58000
  • LogP 2.79290

Sumatriptan 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.

Sumatriptan is prepared by reaction of nitrile compound.

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