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Scopolamine HBr trihydrate

CAT: 1410-M15485-01Size: 1 EachDry Ice: NoHazardous: No
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Description
An alkaloid from SOLANACEAE, especially DATURA and SCOPOLIA.
CAS Number
6533-68-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
438.31
Molecular Formula
C17H28BrNO7
Notes
Research use only, not for human use.
Receptor
MAChR

Chemical Information

Scopolamine hydrobromide trihydrate

Scopolamine hydrobromide trihydrate is a hydrate that is the trihydrate form of scopolamine hydrobromide. It has a role as a muscarinic antagonist, a mydriatic agent, an antiemetic, an antispasmodic drug and an anaesthesia adjuvant. It contains a scopolamine hydrobromide (anhydrous).

CAS Number6533-68-2
PubChem CID20055509
IUPAC Name[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
Molecular FormulaC17H28BrNO7
Molecular Weight438.3
Topological Polar Surface Area65.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity418
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.O.O.O.Br
InChI
InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15-,16+;;;;/m1..../s1
InChIKey
LACQPOBCQQPVIT-CQPQIMGBSA-N
Chemical Structure
2D Structure
2D structure of Scopolamine hydrobromide trihydrate
CAS: 6533-68-2
CID: 20055509
Formula: C17H28BrNO7
MW: 438.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass437.10491
Monoisotopic Mass437.10491
Topological Polar Surface Area65.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity418
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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