(-)-Scopolamine hydrobromide trihydrate - Moligand™,10mM in DMSO , CAS No.6533-68-2

CAS: 6533-68-2 Cat. No.: S425304 Molecular Weight: 438.31 Beilstein Registry Number: 6100670 EC Number: 613-776-6 PubChem CID: 20055509

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

SCOPOLAMINE HYDROBROMIDE TRIHYDRATE|Hyoscine hydrobromide trihydrate|Scopolamine hydrobromide|(-)-Scopolamine hydrobromide trihydrate|6533-68-2|Isopto Hyoscine|Hyoscine hydrobromide|Transderm-Scop|Scopolamine HBr trihydrate|Scopolamine hydrobromide hydrat

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

(-)-Scopolamine hydrobromide is the hydrobromide salt of the anticholinergic natural product Scopolamine, isolated from plants of the Solanaceae family. Scopolamine exhibits anticholinergic properties through competitive inhibition of acetylcholine muscarinic receptors with selectivity for mAChR M1. Suppression of the cholinergic response results in decreased activity of the parasympathetic nervous system, widely exploited in studies concerning parasympathetic functioning.
A competitive inhibitor of acetylcholine muscarinic receptors.

Specifications

Synonyms

SCOPOLAMINE HYDROBROMIDE TRIHYDRATE | Hyoscine hydrobromide trihydrate | Scopolamine hydrobromide | (-)-Scopolamine hydrobromide trihydrate | 6533-68-2 | Isopto Hyoscine | Hyoscine hydrobromide | Transderm-Scop | Scopolamine HBr trihydrate | Scopolamine hydrobromide hydrat

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br
• 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
• InChIKey: LACQPOBCQQPVIT-CQPQIMGBSA-N
• 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
• Isomeric 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
• WGK Germany: 1
• RTECS: YM4730000
• Alternate CAS: 114-49-8
• PubChem CID: 20055509
• Molecular Weight: 438.31
• Beilstein: 6100670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Piperidines N-alkylpyrrolidines Morpholines Benzene and substituted derivatives Trialkylamines Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Hydrobromides Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-hydroxy acid - Monocyclic benzene moiety - Morpholine - Oxazinane - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Primary alcohol - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 438.300 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 437.105 Da
• Monoisotopic Mass: 437.105 Da
• Topological Polar Surface Area: 65.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

References

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