N-Despropyl Pergolide

CAT: 0024-sc-215454Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-215454Size:5 mg

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CAS Number

72821-91-1

Chemical Information

N-Despropyl Pergolide

CAS Number	72821-91-1
PubChem CID	9970488
IUPAC Name	(6aR,9R,10aR)-9-(methylsulfanylmethyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline
Molecular Formula	C16H20N2S
Molecular Weight	272.4
XLogP	2.8
Topological Polar Surface Area	53.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	335

SMILES

CSC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1

InChI

InChI=1S/C16H20N2S/c1-19-9-10-5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)17-7-10/h2-4,8,10,13,15,17-18H,5-7,9H2,1H3/t10-,13-,15-/m1/s1

InChIKey

BHDLEAVQICQCHC-WDBKCZKBSA-N

Chemical Structure

2D Structure

CAS: 72821-91-1

CID: 9970488

Formula: C16H20N2S

MW: 272.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.4
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	272.13471982
Monoisotopic Mass	272.13471982
Topological Polar Surface Area	53.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-396119	N-Despropyl Ropinirole
sc-470590A	N-Despropyl Ropivacaine
sc-470590	N-Despropyl Ropivacaine
sc-219144	N-Despropyl Ropinirole-d3
sc-500093	N-Despropyl propafenone hydrochloride
sc-490196	4-Hydroxy-N-despropyl Ropivacaine
sc-480910	4-Acetyloxy-N-despropyl Ropivacaine
sc-212539B	Pergolide Sulfoxide
sc-212539F	Pergolide Sulfoxide
sc-212539D	Pergolide Sulfoxide

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