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Avitriptan HCl

CAT: 0931-T70257-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T70257-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170956-82-8
Target
Others
Related Pathways
Others
Bioactivity
Avitriptan, also known as BMS-180048, is a selective 5-HT1-like receptor agonist. Avitriptan is an effective compound for the treatment of migraine headaches with a prolonged duration of response. Avitriptan Is a Ligand and Agonist of Human Aryl Hydrocarbon Receptor That Induces CYP1A1 in Hepatic and Intestinal Cells.
Smiles
Cl.Cl.CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c3ncncc3OC)c2c1
Molecular Formula
C22H32Cl2N6O3S
Molecular Weight
531.497
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;dihydrochloride
CAS Number170956-82-8
PubChem CID171322896
IUPAC Name1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;dihydrochloride
Molecular FormulaC22H32Cl2N6O3S
Molecular Weight531.5
Topological Polar Surface Area112
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity682
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC.Cl.Cl
InChI
InChI=1S/C22H30N6O3S.2ClH/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;2*1H
InChIKey
LXDKLZKTSZKRLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;dihydrochloride
CAS: 170956-82-8
CID: 171322896
Formula: C22H32Cl2N6O3S
MW: 531.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass530.1633655
Monoisotopic Mass530.1633655
Topological Polar Surface Area112 Ų
Heavy Atom Count34
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 Count3
Compound Is CanonicalizedYes

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