Oxyphenonium bromide

Base Information

• Chemical Name: Oxyphenonium bromide
• CAS No.: 50-10-2
• Molecular Formula: Br*C₂₁H₃₄NO₃
• Molecular Weight: 428.41
• European Community (EC) Number: 200-010-7
• NSC Number: 759248
• UNII: S9421HWB3Z
• DSSTox Substance ID: DTXSID4045632
• Wikipedia: Oxyphenonium_bromide
• Wikidata: Q7116109
• NCI Thesaurus Code: C66285
• ChEMBL ID: CHEMBL1200906
• Mol file: 50-10-2.mol

Synonyms:2-((Cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methylethanaminium;Atrenyl;Bromide, Oxyphenonium;Chloride, Oxyphenonium;Iodide, Oxyphenonium;Metacin;Methacin;Oxyphenon;Oxyphenonium;Oxyphenonium Bromide;Oxyphenonium Bromide, (+)-Isomer;Oxyphenonium Bromide, (+-)-Isomer;Oxyphenonium Bromide, (-)-Isomer;Oxyphenonium Chloride;Oxyphenonium Iodide;Oxyphenonium Iodide, (R)-Isomer;Oxyphenonium Iodide, (S)-Isomer;Oxyphenonium, (+-)-Isomer;Oxyphenonium, (R)-Isomer;Oxyphenonium, (S)-Isomer;Spastrex

Chemical Property of Oxyphenonium bromide

Chemical Property:

• Melting Point: 189-194° from ethyl acetate + alc
• Refractive Index: 1.6200 (estimate)
• PSA: 46.53000
• Density: 1.2584 (rough estimate)
• LogP: 0.48810
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 427.17221
• Heavy Atom Count: 26
• Complexity: 409

Purity/Quality:

99%, ^*data from raw suppliers

OxyphenoniumΒromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC[N+](C)(CC)CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.[Br-]
• Uses: anticholinergic, anticonvulsant
• Therapeutic Function: Anticholinergic, Spasmolytic

Technology Process of Oxyphenonium bromide

There total 9 articles about Oxyphenonium bromide 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:

C36H60O30*C21H34NO3(1+) → oxyphenonium bromide (50-10-2,99102-05-3,99102-06-4) + alpha cyclodextrin (10016-20-3)

Guidance literature:

With sodium bromide; In water; at 36.55 ℃; Equilibrium constant;

DOI:10.1021/ac981286h

Reference yield:

phenylglyoxylic acid ethyl ester (1603-79-8) → oxyphenonium bromide (50-10-2,99102-05-3,99102-06-4)

Guidance literature:

Multi-step reaction with 4 steps

2: aqueous methanol. potassium carbonate

3: potassium carbonate; ethyl acetate

With potassium carbonate; ethyl acetate;

DOI:10.1002/hlca.19470300136

Reference yield:

ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (31197-69-0) → oxyphenonium bromide (50-10-2,99102-05-3,99102-06-4)

Guidance literature:

Multi-step reaction with 3 steps

1: aqueous methanol. potassium carbonate

2: potassium carbonate; ethyl acetate

With potassium carbonate; ethyl acetate;

DOI:10.1002/hlca.19470300136

upstream raw materials:

demethyloxyphenonium

methyl bromide

phenylglyoxylic acid ethyl ester

ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Refernces