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Pergolide

CAT: 0127-BUP21439-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21439-04Size:50 mg
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CAS Number
66104-22-1
MDL Number
MFCD00867357
Purity
=98%
Smiles
CCCN1C[C@H](CSC)CC2[C@H]1Cc1c[nH]c3cccc2c13

Chemical Information

Pergolide

Pergolide is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).

CAS Number66104-22-1
PubChem CID47811
IUPAC Name(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Molecular FormulaC19H26N2S
Molecular Weight314.5
XLogP4.2
Topological Polar Surface Area44.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity388
SMILES
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI
InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
InChIKey
YEHCICAEULNIGD-MZMPZRCHSA-N
Chemical Structure
2D Structure
2D structure of Pergolide
CAS: 66104-22-1
CID: 47811
Formula: C19H26N2S
MW: 314.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass314.18167001
Monoisotopic Mass314.18167001
Topological Polar Surface Area44.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity388
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
C04375-5mgPergolide
FP26840-01Pergolide mesylate
RM-P050700-01Pergolide Mesilate
sc-212539BPergolide Sulfoxide
HY-13720A-01Pergolide (mesylate)
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