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Avitriptan

CAT: 0931-T206109-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206109-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
151140-96-4
Target
5-HT Receptor
Related Pathways
Neuroscience, GPCR/G Protein
Bioactivity
Avitriptan is a 5-HT1B/1D receptor agonist with pKi values of 7.44 for 5-HT1Brat, 7.68 for 5-HT1Bhuman, and 8.36 for 5-HT1Dhuman. It can induce contraction in isolated coronary arteries and is used for the treatment of migraines.
Smiles
O=S(=O)(NC)CC=1C=CC=2NC=C(C2C1)CCCN3CCN(C=4N=CN=CC4OC)CC3
Molecular Formula
C22H30N6O3S
Molecular Weight
458.577
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Avitriptan

Avitriptan is a member of tryptamines.

CAS Number151140-96-4
PubChem CID133081
IUPAC Name1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
Molecular FormulaC22H30N6O3S
Molecular Weight458.6
XLogP1.8
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC
InChI
InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
InChIKey
WRZVGHXUPBWIOO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Avitriptan
CAS: 151140-96-4
CID: 133081
Formula: C22H30N6O3S
MW: 458.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.6
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass458.21001001
Monoisotopic Mass458.21001001
Topological Polar Surface Area112 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-A03014-01Avitriptan
MBS5812798Avitriptan HCl
MBS5779865Avitriptan fumarate
AR-A07685-01N1-Nitroso Avitriptan

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