Ipratropium Bromide Monohydrate - Moligand™, ≥98% , Muscarinic acetylcholine receptor M3 antagonist, CAS No.66985-17-9, Muscarinic acetylcholine receptor M3 antagonist

CAS: 66985-17-9 Cat. No.: I157450 Formule: C₂₀H₃₀BrNO₃·H₂O Poids moléculaire: 430.39 Numéro CE: 622-130-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

MLS001146922 | CAS-66985-17-9 | D02212 | CHEBI:5957 | 6-Maleimidohexanehydrazide Trifluoroacetate | AKOS015896349 | Ipratropium bromide monohydrate | SCH-1000-Br- | Atrovent (TN) | Ipratropium bromide (USP) | Ipratropium bromide hydrate | NCGC00022819-03

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Ipratropium bromide is a muscarinic antagonist structurally related to ATROPINE but often considered safer and more effective for inhalation use. It is used for various bronchial disorders, in rhinitis, and as an antiarrhythmic.

Specifications

Synonymes

MLS001146922 | CAS-66985-17-9 | D02212 | CHEBI:5957 | 6-Maleimidohexanehydrazide Trifluoroacetate | AKOS015896349 | Ipratropium bromide monohydrate | SCH-1000-Br- | Atrovent (TN) | Ipratropium bromide (USP) | Ipratropium bromide hydrate | NCGC00022819-03

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Muscarinic acetylcholine receptor M3 antagonist

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488199417
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199417
• Sourires canoniques: CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
• IUPAC Name: [(1R,5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
• InChIKey: KEWHKYJURDBRMN-XFQAGIBXSA-M
• INCHI: 1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18?,19?,21?
• Isomères SMILES: CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
• RTECS: YM3700000
• Poids moléculaire: 430.39
• Reaxy-Rn: 24939976
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24939976&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Beta hydroxy acids and derivatives Piperidines N-alkylpyrrolidines Benzene and substituted derivatives Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Primary alcohols Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - Beta-hydroxy acid - Monocyclic benzene moiety - Hydroxy acid - Piperidine - N-alkylpyrrolidine - Benzenoid - Tetraalkylammonium salt - Pyrrolidine - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Organic zwitterion - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic bromide salt - Organic oxide - Alcohol - Organic salt - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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

Propriétés chimiques et physiques

• Solubilité: Solubility in water: Completely soluble; Soluble in Ethanol; Insoluble in Ether
• Point de fusion (°C): 231 °C
• Poids moléculaire: 430.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 429.151 Da
• Monoisotopic Mass: 429.151 Da
• Topological Polar Surface Area: 47.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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