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Scopolamine N-oxide HBr

CAT: 0013-GTR19161254-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19161254-01Size:100 mg
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Description
A muscarinic antagonist used to study binding characteristics of muscarinic cholinergic receptors.
CAS Number
6106-81-6
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
Soluble in Water
Smiles
C[N+]1 ([C@@H]2CC (C[C@H]1[C@H]3[C@@H]2O3) OC (=O) [C@H] (CO) C4=CC=CC=C4) [O-].Br
Molecular Formula
C17H21NO5·HBr
Molecular Weight
400.26
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Aminoxyscopolamine hydrobromide
CAS Number6106-81-6
PubChem CID6419978
IUPAC Name[(1R,2R,4S,5S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
Molecular FormulaC17H22BrNO5
Molecular Weight400.3
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity460
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-].Br
InChI
InChI=1S/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+,18?;/m1./s1
InChIKey
MGNNYKWRWHQLCR-RDYQINQZSA-N
Chemical Structure
2D Structure
2D structure of Aminoxyscopolamine hydrobromide
CAS: 6106-81-6
CID: 6419978
Formula: C17H22BrNO5
MW: 400.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass399.06814
Monoisotopic Mass399.06814
Topological Polar Surface Area77.1 Ų
Heavy Atom Count24
Formal Charge0
Complexity460
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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