Rotigotine EP Impurity F

CAT: 1299-RM-R152006-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R152006-01Size:10 mg

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CAS Number

835654-68-7

Synonyms

(S) -6- (propyl (2- (thiophen-2-yl) ethyl) amino) -5,6,7,8-tetrahydronaphthalen-1-yl acetate

Molecular Formula

C21H27NO2S

Molecular Weight

357.51

Target Alternative Name

Rotigotine

Product Name Synonym

(S) -6- (propyl (2- (thiophen-2-yl) ethyl) amino) -5,6,7,8-tetrahydronaphthalen-1-yl acetate

Chemical Information

O-Acetylrotigotine

CAS Number	835654-68-7
PubChem CID	58555119
IUPAC Name	[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
Molecular Formula	C21H27NO2S
Molecular Weight	357.5
XLogP	5
Topological Polar Surface Area	57.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	430

SMILES

CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3OC(=O)C

InChI

InChI=1S/C21H27NO2S/c1-3-12-22(13-11-19-7-5-14-25-19)18-9-10-20-17(15-18)6-4-8-21(20)24-16(2)23/h4-8,14,18H,3,9-13,15H2,1-2H3/t18-/m0/s1

InChIKey

DSYJRJFDFYEVFD-SFHVURJKSA-N

Chemical Structure

2D Structure

CAS: 835654-68-7

CID: 58555119

Formula: C21H27NO2S

MW: 357.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	357.5
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	357.17625028
Monoisotopic Mass	357.17625028
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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
RM-R152001-01	Rotigotine EP Impurity A
RM-R152004-01	Rotigotine EP Impurity D
RM-R152010-01	Rotigotine EP Impurity J
RM-R152002-01	Rotigotine EP Impurity B
RM-R152009-01	Rotigotine EP Impurity I
RM-R152003-01	Rotigotine EP Impurity C
RM-R152007-01	Rotigotine EP Impurity G
RM-R152008-01	Rotigotine EP Impurity H
RM-R152005-01	Rotigotine EP Impurity E (Rotigotine N-Oxide)
RM-R221937-01	Rivastigmine Impurity 11; Rotigotine EP Impurity K