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Rizatriptan-d6 benzoate salt

CAT: 0931-T71211Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T71211Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216984-85-8
Target
5-HT Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
Rizatriptan-d6 is intended for use as an internal standard for the quantification of rizatriptan by GC- or LC-MS. Rizatriptan is an agonist of the serotonin receptor subtypes 5-HT1B and 5-HT1D. It is selective for 5-HT1B and 5-HT1D receptors over 5-HT1A receptors. Rizatriptan induces vasoconstriction in isolated human middle meningeal arteries. In vivo, rizatriptan reduces head grooming, the number of oculotemporal strokes, eye blinking, and one-eye closures in a Cacna1a mutant transgenic mouse model of migraine. Formulations containing rizatriptan have been used in the treatment of migraine.
Smiles
OC(=O)c1ccccc1.[2H]C([2H])([2H])N(CCc1c[nH]c2ccc(Cn3cncn3)cc12)C([2H])([2H])[2H]
Molecular Formula
C22H19D6N5O2
Molecular Weight
397.5116
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rizatriptan-d6 Benzoate
CAS Number1216984-85-8
PubChem CID46782892
IUPAC Namebenzoic acid;2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-bis(trideuteriomethyl)ethanamine
Molecular FormulaC22H25N5O2
Molecular Weight397.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity412
SMILES
[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3)C([2H])([2H])[2H].C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)/i1D3,2D3;
InChIKey
JPRXYLQNJJVCMZ-TXHXQZCNSA-N
Chemical Structure
2D Structure
2D structure of Rizatriptan-d6 Benzoate
CAS: 1216984-85-8
CID: 46782892
Formula: C22H25N5O2
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass397.23848553
Monoisotopic Mass397.23848553
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity412
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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