Hemicholinium-3

Base Information

• Chemical Name: Hemicholinium-3
• CAS No.: 312-45-8
• Molecular Formula: C24H34 N2 O4 . 2 Br
• Molecular Weight: 574.353
• European Community (EC) Number: 206-227-3
• UNII: 65NY3I7ZD0
• DSSTox Substance ID: DTXSID80883358
• Wikipedia: Hemicholinium-3
• Wikidata: Q15409437
• Pharos Ligand ID: 5XXY1CHQB9PZ
• ChEMBL ID: CHEMBL197027
• Mol file: 312-45-8.mol

Synonyms:Hemicholinium;Hemicholinium 3

Chemical Property of Hemicholinium-3

Chemical Property:

• Melting Point: 180°; mp 226- 228° (dec)
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 58.92000
• Density: g/cm³
• LogP: -4.21740
• Solubility.: ethanol: 1.3 mg/mL
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 574.08648
• Heavy Atom Count: 32
• Complexity: 544

Purity/Quality:

98%,99%, ^*data from raw suppliers

Hemicholinium-3 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical 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-]
• Uses: Acetylcholine stores depletor Research tool as cholinergic probe, to deplete acetylcholine stores. Hemicholinium-3 has been used in the preparation of Krebs-HC-3 buffer to study its effects on choline uptake and choline acetyltransferase activity in differentiated human neuroblastoma (SK-N-SH) cells.

Technology Process of Hemicholinium-3

There total 1 articles about Hemicholinium-3 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

2-(N,N-dimethylamino)ethanol (108-01-0) + 4,4'-bis(bromoacetyl)biphenyl (4072-67-7) → hemicholinium dibromide (312-45-8)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 24h;

DOI:10.1016/j.bmcl.2007.01.105

upstream raw materials:

2-(N,N-dimethylamino)ethanol

4,4'-bis(bromoacetyl)biphenyl

Refernces