Thihexinol methylbromide

Base Information

• Chemical Name: Thihexinol methylbromide
• CAS No.: 7219-91-2
• Molecular Formula: Br*C₁₈H₂₆NOS₂
• Molecular Weight: 416.447
• UNII: 03CPZ5439O
• DSSTox Substance ID: DTXSID10992907
• Wikidata: Q27247551
• NCI Thesaurus Code: C81449
• ChEMBL ID: CHEMBL2107680
• Mol file: 7219-91-2.mol

Synonyms:THIHEXINOL METHYLBROMIDE;7219-91-2;Methyl thihexinolium bromide;UNII-03CPZ5439O;03CPZ5439O;Thihexinol methylbromide [INN:NF];[4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium;bromide;(4-(Hydroxydi-2-thienylmethyl)cyclohexyl)trimethylammonium bromide;Thihexinolonum;SCHEMBL2733290;CHEMBL2107680;DTXSID10992907;THIHEXINOL METHYLBROMIDE [INN];Thihexinol methylbromide [NF XIII:INN];Q27247551;Ammonium, [4-(hydroxydi-2-thienylmethyl)cyclohexyl]trimethyl-, bromide;Cyclohexanaminium, 4-(hydroxydi-2-thienylmethyl)-N,N,N-trimethyl-, bromide;4-[Hydroxydi(thiophen-2-yl)methyl]-N,N,N-trimethylcyclohexan-1-aminium bromide

Chemical Property of Thihexinol methylbromide

Chemical Property:

• PSA: 76.71000
• LogP: 1.31450
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 415.06392
• Heavy Atom Count: 23
• Complexity: 358

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+](C)(C)C1CCC(CC1)C(C2=CC=CS2)(C3=CC=CS3)O.[Br-]

Technology Process of Thihexinol methylbromide

There total 5 articles about Thihexinol methylbromide 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:

ethyl 4-(N,N-dimethylamino)cyclohexanecarboxylate (92423-36-4) → [4-(hydroxy-di-[2]thienyl-methyl)-cyclohexyl]-trimethyl-ammonium; bromide (7219-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether

2: benzene

With diethyl ether; benzene;

Reference yield:

p-aminoethylbenzoate (94-09-7) → [4-(hydroxy-di-[2]thienyl-methyl)-cyclohexyl]-trimethyl-ammonium; bromide (7219-91-2)

Guidance literature:

Multi-step reaction with 3 steps

1: platinum; ethanol / Hydrogenation_.Erhitzen des Reaktionsprodukts mit wss. Formaldehyd und Ameisensaeure

2: diethyl ether

3: benzene

With diethyl ether; ethanol; platinum; benzene;

Reference yield:

methyl bromide (74-83-9) + (4-dimethylamino-cyclohexyl)-di-thiophen-2-yl-methanol (53626-54-3) → [4-(hydroxy-di-[2]thienyl-methyl)-cyclohexyl]-trimethyl-ammonium; bromide (7219-91-2)

Guidance literature:

With benzene;

upstream raw materials:

methyl bromide

(4-dimethylamino-cyclohexyl)-di-thiophen-2-yl-methanol

ethyl 4-(N,N-dimethylamino)cyclohexanecarboxylate

p-aminoethylbenzoate