Hemicholinium-3 - Moligand™, ≥95% , CHT, CAS No.312-45-8, CHT

CAS: 312-45-8 Cat. No.: H346775 分子式: C₂₄H₃₄Br₂N₂O₄ 分子量: 574.35 EC番号: 206-227-3

GRADE & PURITY Moligand™, ≥95%

Synonyms

NSC 527583 | Prestwick_566 | SR-01000075620-1 | LP00578 | 2,2'-(1,1'-Biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-morpholinium) dibromide | GTPL4493 | Morpholinium, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-, bromide (1:2) | H-108 | 2,2'-(

Storage

Store at 2-8°C

Shipped In

Wet ice

概要

A potent and selective choline uptake blocker.

Specifications

同義語

NSC 527583 | Prestwick_566 | SR-01000075620-1 | LP00578 | 2,2'-(1,1'-Biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-morpholinium) dibromide | GTPL4493 | Morpholinium, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-, bromide (1:2) | H-108 | 2,2'-(

仕様と純度

Moligand™, ≥95%

生化学的・生理学的メカニズム

The role of acetylcholine-3 in blocking neuronal choline uptake, and thus in inhibiting the synthesis of choline in the brain, may play a role in blocking neuronal choline uptake, which inhibits the production of acetylcholine in the brain

保管条件

Store at 2-8°C

入荷

Wet ice

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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

CHT

純度

≥95%

名前と識別子

• パブケム・シド: 488180974
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180974
• カノニカル・スマイル: C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]
• IUPAC Name: 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide
• InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L
• INCHI: 1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
• 異性体SMILES: C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-]
• WGKドイツ: 3
• RTECS: QF2450000
• 代替CAS番号: 312-45-8
• MeSH用語: Hemicholinium;Hemicholinium 3
• 分子量: 574.35
• Reaxy-Rn: 5704458
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5704458&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Biphenyls and derivatives Aralkylamines Tetraalkylammonium salts Hemiacetals Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenylmorpholine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Hemiacetal - Oxacycle - Azacycle - Organic zwitterion - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic bromide salt - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

関連ターゲット（人間）

SLC5A7 Tchem High affinity choline transporter 1 (0 Activities)

Discover Target: SLC5A7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC18A3 Tchem Vesicular acetylcholine transporter (1 Activities)

Discover Target: SLC18A3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)

Discover Target: RAD52

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

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

関連ターゲット（非人間）

Vesicular acetylcholine transporter (105 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in ethanol: 1.3 mg/mL: water: 10 mg/mL
• 感度: moisture sensitive
• 融点（°C）: 180° C
• 分子量: 574.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 574.086 Da
• Monoisotopic Mass: 572.089 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 544.000
• 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: 3

XLogP3