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

CAS: 22004-27-9 Cat. No.: B353648 분자식: C₇H₁₅Br₂NO₂ 분자량: 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

개요

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

Specifications

동의어

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

사양 및 순도

≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 528772987
• 정식 스마일: 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
• 이성체 SMILES: C[N+](C)(C)CCOC(=O)CBr.[Br-]
• WGK 독일: 3
• RTECS: FZ9902000
• PubChem CID: 11957478
• 분자량: 305.01

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

SLC5A7 Tchem High-affinity choline transporter (1462 Activities)

Discover Target: SLC5A7

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

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

Discover Target: EHMT2

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

L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

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

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

Discover Target: USP1

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관련 대상(비인간)

Danio rerio (3092 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: H2O: soluble
• 녹는점(°C): 135-137° C
• 분자량: 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