Tiotropium EP Impurity H Bromide

CAT: 1596-AR-T03258-01Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-T03258-01Size:150

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CAS Number

845870-40-8

Synonyms

Scopoline Methobromide ; (1s,3RS,4RS,5RS,7SR) -4-hydroxy-6,6-dimethyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-6-ium

Molecular Formula

C9H16NO2. Br

Molecular Weight

170.23 79.90

API Name

Tiotropium

Chemical Information

Scopoline Methobromide

CAS Number	845870-40-8
PubChem CID	131637993
IUPAC Name	6,6-dimethyl-2-oxa-6-azoniatricyclo[3.3.1.03,7]nonan-4-ol bromide
Molecular Formula	C9H16BrNO2
Molecular Weight	250.13
Topological Polar Surface Area	29.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	229

SMILES

C[N+]1(C2CC3CC1C(C2O)O3)C.[Br-]

InChI

InChI=1S/C9H16NO2.BrH/c1-10(2)6-3-5-4-7(10)9(12-5)8(6)11;/h5-9,11H,3-4H2,1-2H3;1H/q+1;/p-1

InChIKey

HPPJGZLQZCTDIY-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 845870-40-8

CID: 131637993

Formula: C9H16BrNO2

MW: 250.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.13
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	249.03644
Monoisotopic Mass	249.03644
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-T02303-01	Tiotropium Bromide EP Impurity H
AR-T05255-01	Tiotropium Bromide EP Impurity H Bromide
AR-T02297-01	Tiotropium Bromide EP Impurity A
AR-T05260-01	Tiotropium Bromide EP Impurity H-d3 Bromide
AR-T02301-01	Tiotropium Bromide EP Impurity F
AR-T02300-01	Tiotropium Bromide EP Impurity E
AR-T02299-01	Tiotropium Bromide EP Impurity C
AR-T02295-01	Tiotropium Bromide EP Impurity I
AR-T02296-01	Tiotropium Bromide EP Impurity K
AR-T05252-01	Tiotropium Bromide EP Impurity A-d3

Catalog	Name
HY-166887S	Tiotropium bromide impurity-d3
RM-T201653-01	Tiotropium Bromide Impurity 53
RM-T201623-01	Tiotropium Bromide Impurity 23
RM-T201652-01	Tiotropium Bromide Impurity 52
RM-T201654-01	Tiotropium Bromide Impurity 54
RM-T201660-01	Tiotropium Bromide Impurity 60
RM-T201658-01	Tiotropium Bromide Impurity 58
RM-T201638-01	Tiotropium Bromide Impurity 38
RM-T201632-01	Tiotropium Bromide Impurity 32
RM-T201641-01	Tiotropium Bromide Impurity 41