103628-46-2
Product Name:
Sumatriptan
Formula:
C14H21N3O2S
Synonyms:
3-[2-(Dimethylamino)ethyl]-N-methyl-1H-indole-5-methanesulfonamide;Sumatriptan
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 169-170 |
| Solubility | 40.3 [ug/mL] (The mean of the results at pH 7.4) |
| LogP | 0.93 |
| Dissociation Constants | 9.5 |
| Collision Cross Section | 162.1 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2730 |
| Other Experimental Properties | MW: 413.49; mp 165-166 °C /Sumatriptan succinate/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Health Hazard GHS08 |
| GHS Hazard Statements |
H412:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P202:Do not handle until all safety precautions have been read and understood. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P308+P313:IF exposed or concerned: Get medical advice/attention. P405:Store locked up. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 295.40 g/mol |
|---|---|
| XLogP3 | 0.9 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 295.13544809 g/mol |
| Monoisotopic Mass | 295.13544809 g/mol |
| Topological Polar Surface Area | 73.6 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 405 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Sumatriptan is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It is functionally related to a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).