Bromoacetylcholine bromide - ≥97% , CAS No.22004-27-9

CAS: 22004-27-9 Cat. No.: B353648 分子式: C₇H₁₅Br₂NO₂ 分子量: 305.01 PubChem CID: 11957478

GRADE & PURITY ≥97%

Synonyms

DTXSID701017386 | LP00196 | B-121 | HMS3260H13 | EU-0100196 | J-014415 | SR-01000075729-1 | {2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide | D86709 | WS-00565 | MLS002153520 | Tox21_500196 | 2-(2-Bromoacetyloxy)-N.,N,N-trimethylethanaminium bromide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Bromoacetylcholine bromide is used as an affinity alkylating agent for nicotinic receptors.

Specifications

同義語

DTXSID701017386 | LP00196 | B-121 | HMS3260H13 | EU-0100196 | J-014415 | SR-01000075729-1 | {2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide | D86709 | WS-00565 | MLS002153520 | Tox21_500196 | 2-(2-Bromoacetyloxy)-N.,N,N-trimethylethanaminium bromide

仕様と純度

≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

パブケム・シド

528772987

カノニカル・スマイル

C[N+](C)(C)CCOC(=O)CBr.[Br-]

IUPAC Name

2-(2-bromoacetyl)oxyethyl-trimethylazanium;bromide

InChIKey

AFIIOPIEVQSYHH-UHFFFAOYSA-M

INCHI

1S/C7H15BrNO2.BrH/c1-9(2,3)4-5-11-7(10)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1

異性体SMILES

C[N+](C)(C)CCOC(=O)CBr.[Br-]

WGKドイツ

3

RTECS

FZ9902000

PubChem CID

11957478

分子量

305.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Acyl cholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Acyl cholines
• Alternative Parents: Tetraalkylammonium salts Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Amines Alkyl bromides Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl choline - Alpha-halocarboxylic acid derivative - Tetraalkylammonium salt - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organobromide - Organohalogen compound - Organic bromide salt - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Organic salt - Organic cation - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
• 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

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SLC5A7 Tchem High-affinity choline transporter (1462 Activities)

Discover Target: SLC5A7

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POLI Tchem DNA polymerase iota (116820 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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GMNN Tbio Geminin (128009 Activities)

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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関連ターゲット（非人間）

Danio rerio (3092 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: H2O: soluble
• 融点（°C）: 135-137° C
• 分子量: 305.010 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 304.945 Da
• Monoisotopic Mass: 302.947 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 131.000
• 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: 2

XLogP3