6-Methyl Pergolide

CAT: 0024-sc-210536Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-210536Size:5 mg

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CAS Number

57202-76-3

Chemical Information

6-Methyl-8-((methylthio)methyl)ergoline (8beta)

RN given refers to parent cpd(8beta)-isomer; structure given in first source

CAS Number	57202-76-3
PubChem CID	3085120
IUPAC Name	7-methyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-5aH-indolo[4,3-fg]quinoline
Molecular Formula	C17H22N2S
Molecular Weight	286.4
XLogP	2.4
Topological Polar Surface Area	40.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	396

SMILES

CN1CC(CC2C1CC3C=NC4=CC=CC2=C34)CSC

InChI

InChI=1S/C17H22N2S/c1-19-9-11(10-20-2)6-14-13-4-3-5-15-17(13)12(8-18-15)7-16(14)19/h3-5,8,11-12,14,16H,6-7,9-10H2,1-2H3

InChIKey

HTTWFXZXQBCZOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57202-76-3

CID: 3085120

Formula: C17H22N2S

MW: 286.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	286.4
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	286.15036988
Monoisotopic Mass	286.15036988
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-212202	N-Despropyl Pergolide 6-Carbonitrile
sc-212539F	Pergolide Sulfoxide
sc-212539B	Pergolide Sulfoxide
sc-212539D	Pergolide Sulfoxide
sc-212539A	Pergolide Sulfoxide
sc-212539C	Pergolide Sulfoxide
sc-212539	Pergolide Sulfoxide
sc-212539E	Pergolide Sulfoxide
sc-212538	Pergolide Mesylate
sc-219576	Pergolide Sulfone

Catalog	Name
TRC-M326070-2MG	6-Methyl Pergolide
MBS6112253-01	N-Despropyl Pergolide 6-Carbonitrile
BUP21439-01	Pergolide
FP26840-01	Pergolide mesylate
RM-P050700-01	Pergolide Mesilate
HY-13720A-01	Pergolide (mesylate)
P3340-20F	Pergolide Sulfoxide