Tiotropium Bromide Impurity 60

CAT: 1299-RM-T201660-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T201660-01Size:10 mg

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CAS Number

616866-13-8

Synonyms

(S) -1-methylpyrrolidin-3-yl 2-hydroxy-2,2-di (thiophen-2-yl) acetate

Molecular Formula

C15H17NO3S2

Molecular Weight

323.43

Target Alternative Name

Tiotropium Bromide

Chemical Information

2-Hydroxy-2,2-dithien-2-ylacetic acid (3S)-1-methylpyrrolidin-3-yl ester

CAS Number	616866-13-8
PubChem CID	86602257
IUPAC Name	[(3S)-1-methylpyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular Formula	C15H17NO3S2
Molecular Weight	323.4
XLogP	2.3
Topological Polar Surface Area	106
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	377

SMILES

CN1CC[C@@H](C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O

InChI

InChI=1S/C15H17NO3S2/c1-16-7-6-11(10-16)19-14(17)15(18,12-4-2-8-20-12)13-5-3-9-21-13/h2-5,8-9,11,18H,6-7,10H2,1H3/t11-/m0/s1

InChIKey

MBBOKJLAEGPJQM-NSHDSACASA-N

Chemical Structure

2D Structure

CAS: 616866-13-8

CID: 86602257

Formula: C15H17NO3S2

MW: 323.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	323.4
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	323.06498575
Monoisotopic Mass	323.06498575
Topological Polar Surface Area	106 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	377
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-T201653-01	Tiotropium Bromide Impurity 53
RM-T201623-01	Tiotropium Bromide Impurity 23
RM-T201654-01	Tiotropium Bromide Impurity 54
RM-T201652-01	Tiotropium Bromide Impurity 52
RM-T201618-01	Tiotropium Bromide Impurity 18
RM-T201628-01	Tiotropium Bromide Impurity 28
RM-T201633-01	Tiotropium Bromide Impurity 33
RM-T201639-01	Tiotropium Bromide Impurity 39
RM-T201642-01	Tiotropium Bromide Impurity 42
RM-T201643-01	Tiotropium Bromide Impurity 43

Catalog	Name
HY-166887S	Tiotropium bromide impurity-d3
AR-T05261-01	Tiotropium Bromide Impurity 13
AR-T05254-01	Tiotropium Bromide Impurity 25
AR-T05256-01	Tiotropium Bromide Impurity 11
AR-T02304-01	Iso Tiotropium Bromide Impurity
AR-T05251-01	Tiotropium Bromide Impurity 18
AR-T02306-01	Tiotropium Bromide Impurity 6
AR-T02297-01	Tiotropium Bromide EP Impurity A
AR-T05248-01	Tiotropium Bromide Impurity 14
AR-T05249-01	Tiotropium Bromide Impurity 16