(±)-Anatoxin A fumarate - ≥98% , CAS No.1219922-30-1

CAS: 1219922-30-1 Cat. No.: A274656 Molecular Weight: 281.308 PubChem CID: 45073416

GRADE & PURITY ≥98%

Synonyms

(±)-2-Acetyl-9-azabicyclo[4.2.1]non-2-enefumarate

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

(±)-2-Acetyl-9-azabicyclo[4.2.1]non-2-enefumarate

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: CC(=O)C1=CCCC2CCC1N2.C(=CC(=O)O)C(=O)O
• IUPAC Name: 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;(E)-but-2-enedioic acid
• InChIKey: ZJSIFVODFDHYJU-WLHGVMLRSA-N
• INCHI: 1S/C10H15NO.C4H4O4/c1-7(12)9-4-2-3-8-5-6-10(9)11-8;5-3(6)1-2-4(7)8/h4,8,10-11H,2-3,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• Isomeric SMILES: CC(=O)C1=CCCC2CCC1N2.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 45073416
• Molecular Weight: 281.308

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Anatoxins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anatoxins
• Alternative Parents: Azepines Unsaturated fatty acids Dicarboxylic acids and derivatives Beta-amino ketones Pyrrolidines Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Anatoxin skeleton - Azepine - Beta-aminoketone - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Unsaturated fatty acid - Pyrrolidine - Ketone - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anatoxins. These are organic compounds containing or derived from anatoxin, homoanatoxin or other analogues. Anatoxins constitute a class of potent neurotoxic alkaloids.
• 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

• Solubility: Soluble in water to 50 mM
• Molecular Weight: 281.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 281.126 Da
• Monoisotopic Mass: 281.126 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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