Demecarium Bromide - ≥98% , Acetylcholinesterase inhibitor, CAS No.56-94-0, Acetylcholinesterase inhibitor

CAS: 56-94-0 Cat. No.: D418608 Molecular Weight: 716.6 EC Number: 200-301-9

GRADE & PURITY ≥98%

Synonyms

DEMECARIUM BROMIDE [MI] | BC 48 | BCP24065 | Demecarii bromidum [INN-Latin] | DEMECARIUM BROMIDE (MART.) | Visumatic | Tosmicil | Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl-, dibromide | DEMECARIUM BROMIDE (USP-R

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

N/A

Specifications

Synonyms

DEMECARIUM BROMIDE [MI] | BC 48 | BCP24065 | Demecarii bromidum [INN-Latin] | DEMECARIUM BROMIDE (MART.) | Visumatic | Tosmicil | Benzenaminium, 3, 3'-(1, 10-decanediylbis((methylimino)carbonyloxy))bis(N, N, N-trimethyl-, dibromide | DEMECARIUM BROMIDE (USP-R

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Demecarium Bromide (BC-48) is a potent cholinesterase inhibitor, with an apparent affinity (Kiapp) of 0.15 μM[1]. Demecarium Bromide (BC-48) is used as a glaucoma agent.

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Acetylcholinesterase inhibitor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]
• IUPAC Name: trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium;dibromide
• InChIKey: YHKBUDZECQDYBR-UHFFFAOYSA-L
• INCHI: 1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
• Isomeric SMILES: CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C.[Br-].[Br-]
• Molecular Weight: 716.6
• Reaxy-Rn: 3880925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3880925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Aniline and substituted anilines Quaternary ammonium salts Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Aniline or substituted anilines - Quaternary ammonium salt - Carbamic acid ester - Carbonic acid derivative - Amine - Hydrocarbon derivative - Organic bromide salt - Organic oxide - Organic salt - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• External Descriptors: carbamate ester - quaternary ammonium salt - bromide salt

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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 160 mg/mL (223.28 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive;Light sensitive
• Molecular Weight: 716.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 17
• Exact Mass: 716.233 Da
• Monoisotopic Mass: 714.236 Da
• Topological Polar Surface Area: 59.100 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 686.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 3

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