Ipratropium Bromide Monohydrate - 10mM in DMSO , Muscarinic acetylcholine receptor M3 antagonist, CAS No.66985-17-9, Muscarinic acetylcholine receptor M3 antagonist

CAS: 66985-17-9 Cat. No.: I425375 Molecular Weight: 430.39 EC Number: 622-130-2

GRADE & PURITY 10mM in DMSO

Synonyms

Ipratropium bromide hydrate|66985-17-9|Ipratropium bromide monohydrate|DTXSID3045772|Atrovent|8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,hydrate (1:1:1), (3-endo,8-syn)-|NCGC00022819-03|DTXCID2080

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

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

Synonyms

Ipratropium bromide hydrate | 66985-17-9 | Ipratropium bromide monohydrate | DTXSID3045772 | Atrovent | 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide, hydrate (1:1:1), (3-endo, 8-syn)- | NCGC00022819-03 | DTXCID2080

Specifications & Purity

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.

Action Type

ANTAGONIST

Mechanism of action

Muscarinic acetylcholine receptor M3 antagonist

Names and Identifiers

• Canonical Smiles: 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?
• Isomeric 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
• Molecular Weight: 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
    • Class Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 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

Chemical and Physical Properties

• Melt Point(°C): 231 °C
• Molecular Weight: 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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