(-)-Bicuculline methobromide - ≥98% , CAS No.73604-30-5

CAS: 73604-30-5 Cat. No.: B275618 Molecular Weight: 462.296 EC Number: 692-158-8

GRADE & PURITY ≥98%

Synonyms

6,6-Dimethyl-5-(8-oxo-6,8-dihydro-2H-furo[3,4-e][1,3]benzodioxol-6-yl)-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide | DTXSID50276617 | HB0894 | d-Bicuculline (methobromide) | NCGC00093657-01 | C21H20BrNO6 | HMS3372C07 | (-)-Bicuculli

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

6, 6-Dimethyl-5-(8-oxo-6, 8-dihydro-2H-furo[3, 4-e][1, 3]benzodioxol-6-yl)-5, 6, 7, 8-tetrahydro-2H-[1, 3]dioxolo[4, 5-g]isoquinolin-6-ium bromide | DTXSID50276617 | HB0894 | d-Bicuculline (methobromide) | NCGC00093657-01 | C21H20BrNO6 | HMS3372C07 | (-)-Bicuculli

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
• IUPAC Name: 6-(6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one;bromide
• InChIKey: BWXCECYGGMGBHD-UHFFFAOYSA-M
• INCHI: 1S/C21H20NO6.BrH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
• Molecular Weight: 462.296
• Reaxy-Rn: 25077304
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25077304&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Phthalide isoquinolines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Phthalide isoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalide isoquinolines
• Alternative Parents: Tetrahydroisoquinolines Phthalides Benzofuranones Benzodioxoles Aralkylamines Benzenoids Tetraalkylammonium salts Carboxylic acid esters Lactones Acetals Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic bromide salts Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide isoquinoline - Benzofuranone - Phthalide - Isobenzofuranone - Tetrahydroisoquinoline - Benzodioxole - Isocoumaran - Aralkylamine - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Acetal - Monocarboxylic acid or derivatives - Organic bromide salt - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
• 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

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: Soluble in water to 100 mM
• Molecular Weight: 462.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 461.047 Da
• Monoisotopic Mass: 461.047 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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