(-)-Scopolamine hydrobromide trihydrate - ≥98% , CAS No.6533-68-2

CAS: 6533-68-2 Cat. No.: S107418 Fórmula: C₁₇H₂₁NO₄·HBr·3H₂O Peso molecular: 438.31 Beilstein Registry Number: 6100670 Número EC: 613-776-6 PubChem CID: 20055509

CALIDAD & PUREZA ≥98%

Synonyms

NSC794199 | SCOPOLAMINE HYDROBROMIDE [USP MONOGRAPH] | Scopolamine hydrobromide, meets USP testing specifications | scopolammonium bromide trihydrate | Scopolamine hydrobromide hydrate | 451IFR0GXB | HYOSCINE HYDROBROMIDE TRIHYDRATE [WHO-DD] | Scopalamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

(-)-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.

Especificaciones

Sinónimos

NSC794199 | SCOPOLAMINE HYDROBROMIDE [USP MONOGRAPH] | Scopolamine hydrobromide, meets USP testing specifications | scopolammonium bromide trihydrate | Scopolamine hydrobromide hydrate | 451IFR0GXB | HYOSCINE HYDROBROMIDE TRIHYDRATE [WHO-DD] | Scopalamine

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504768878

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768878

Sonrisas canónicas

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

Isómeros 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 Alemania

1

RTECS

YM4730000

CAS alternativo

114-49-8

PubChem CID

20055509

Peso molecular

438.31

Beilstein

6100670

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (666 mg/mL at 25 °C), DMSO (77 mg/mL at 25 °C), and ethanol (18 mg/mL at 25 °C). Insoluble in organic solvents.
• Peso molecular: 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6533-68-2, the molecular formula is C17H21NO4 · HBr · 3H2O, and the molecular weight is 438.31 g/mol. InChIKey LACQPOBCQQPVIT-CQPQIMGBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.