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Zolmitriptan

CAT: 0127-BUP13630-05Size: 2 gDry Ice: NoHazardous: No
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CAT#:0127-BUP13630-05Size:2 g
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CAS Number
139264-17-8
Synonyms
311C90, BW-311C90
Purity
=98%
Smiles
C(CN(C)C)C=1C=2C(NC1)=CC=C(C[C@@H]3NC(=O)OC3)C2

Chemical Information

Zolmitriptan

Zolmitriptan is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as an anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of tryptamines and an oxazolidinone. It is functionally related to a N,N-dimethyltryptamine.

CAS Number139264-17-8
PubChem CID60857
IUPAC Name(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Molecular FormulaC16H21N3O2
Molecular Weight287.36
XLogP2.2
Topological Polar Surface Area57.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity375
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
InChI
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Zolmitriptan
CAS: 139264-17-8
CID: 60857
Formula: C16H21N3O2
MW: 287.36
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight287.36
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass287.16337692
Monoisotopic Mass287.16337692
Topological Polar Surface Area57.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity375
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B2261-500Zolmitriptan

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