[email protected]
CAS 103628-46-2 Sumatriptan molecular structure lightbox
CAS RN: 103628-46-2

Sumatriptan

  • Product code: SSC-005197
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103628-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry

103628-46-2 / 1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

sumatriptan | Imitrex | Sumatran

Standard CAS: 103628-46-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
103628-46-2
Multi CAS
Yes
Molecular Formula
C14H21N3O2S
Molecular Weight
295.400000
Exact Mass
295.135448
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
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
InChIKey
KQKPFRSPSRPDEB-UHFFFAOYSA-N
Synonyms
sumatriptan Imitrex Sumatran Sumax Imigran

Physical Properties

Melting Point
169-170 169-171 °C 169 - 171 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
82.24
TPSA
65.2

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
0.9
Consensus LogP
1.13
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H361d (16.7%): Suspected of damaging the unborn child [Warning Reproductive toxicity] H412 (83.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264+P265, P273, P280, P305+P351+P338, P318, P337+P317, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us