Arsenobetaine - Moligand™, ≥95% , CAS No.64436-13-1

CAS: 64436-13-1 Cat. No.: A433233 Molecular Weight: 178.06 Beilstein Registry Number: 3933180 EC Number: 634-697-3

GRADE & PURITY Moligand™, ≥95%

Synonyms

ARSENOBETAINE | Arsenobetaine monohydrate | Arsenobetaine monohydrate | NCGC00357240-01 | C19331 | CHEBI:82392 | TRIMETHYLARSONIOACETATE | CAS-64436-13-1 | (Carboxymethyl)trimethylarsonium hydroxide inner salt | CCRIS 5277 | UNII-UWC1LS4V3I

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Application

Arsenobetaine has been used to investigate the biochemical response of mice ( Mus musculus ) to inorganic arsenic exposure using liver as the target organ.

Specifications

Synonyms

ARSENOBETAINE | Arsenobetaine monohydrate | Arsenobetaine monohydrate | NCGC00357240-01 | C19331 | CHEBI:82392 | TRIMETHYLARSONIOACETATE | CAS-64436-13-1 | (Carboxymethyl)trimethylarsonium hydroxide inner salt | CCRIS 5277 | UNII-UWC1LS4V3I

Specifications & Purity

Moligand™, ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[As+](C)(C)CC(=O)[O-]
• IUPAC Name: 2-trimethylarsoniumylacetate
• InChIKey: SPTHHTGLGVZZRH-UHFFFAOYSA-N
• INCHI: 1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
• Isomeric SMILES: C[As+](C)(C)CC(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 178.06
• Beilstein: 3933180
• Reaxy-Rn: 3933180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3933180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organoarsenic compounds

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organoarsenic compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraorganoarsonium salts
• Alternative Parents: Carboxylic acid salts Oxygen-containing organoarsenic compounds Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraorganoarsonium salt - Carboxylic acid salt - Oxygen-containing organoarsenic compound - Organic metalloid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraorganoarsonium salts. These are organoarsenic compounds, where the arsenic atom is tetrasubstituted by organic groups. They have the general structure R4[As+]X-, X=any atom but H.
• External Descriptors: organic 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(non-human)

Sinorhizobium meliloti (74 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: Water: soluble
• Molecular Weight: 178.060 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.997 Da
• Monoisotopic Mass: 177.997 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 87.600
• 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: 1

XLogP3