Dihexyverine

Base Information

• Chemical Name: Dihexyverine
• CAS No.: 561-77-3
• Molecular Formula: C20H35NO2
• Molecular Weight: 321.5
• UNII: J2FQ66RU9W
• DSSTox Substance ID: DTXSID80204645
• Nikkaji Number: J6.497A
• Wikipedia: Dihexyverine
• Wikidata: Q5276403
• NCI Thesaurus Code: C97978
• Metabolomics Workbench ID: 154466
• ChEMBL ID: CHEMBL2110912
• Mol file: 561-77-3.mol

Synonyms:Dihexyverine;Dihexiverine;Dihexyverine [INN];Spasmolevel;Metaspas;561-77-3;dihexyverin;Dihexiverina;Dihexyverinum;Spasmalex;Dihexyverinum [INN-Latin];Dihexiverina [INN-Spanish];Spasmodex;2-Piperidinoethyl ester of bicyclohexyl-1-carboxylic acid;UNII-J2FQ66RU9W;BRN 0247822;J2FQ66RU9W;C20H35NO2;Dihexyverine (INN);2-Piperidinoethyl bicyclohexan-1-carboxylat;JL 1078;4-20-00-00409 (Beilstein Handbook Reference);2-Piperidinoethyl bicyclohexan-1-carboxylat [IUPAC];(Bicyclohexyl)-1-carboxylic acid, 2-piperidinoethyl ester;2-piperidin-1-ylethyl 1-cyclohexylcyclohexane-1-carboxylate;DIHEXYVERINE [MI];DIHEXYVERINE [WHO-DD];SCHEMBL249843;CHEMBL2110912;DTXSID80204645;CHEBI:135367;DB13678;LS-43732;D07821;Q5276403;1-cyclohexylcyclohexanecarboxylic acid beta-piperidinoethyl ester;(1,1'-BICYCLOHEXYL)-1-CARBOXYLIC ACID, 2-(1-PIPERIDINYL)ETHYL ESTER

Chemical Property of Dihexyverine

Chemical Property:

• Vapor Pressure: 1.49E-07mmHg at 25°C
• Melting Point: 200 °C
• Boiling Point: 428.6°Cat760mmHg
• PKA: 8.29±0.10(Predicted)
• Flash Point: 129.2°C
• PSA: 29.54000
• Density: 1.028g/cm³
• LogP: 4.48420
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 321.266779359
• Heavy Atom Count: 23
• Complexity: 364

Purity/Quality:

95% ^*data from raw suppliers

DIHEXYVERINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C2(CCCCC2)C(=O)OCCN3CCCCC3
• Uses: Anticholinergic.

Technology Process of Dihexyverine

There total 5 articles about Dihexyverine 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:

1-piperidinoethanol (3040-44-6) → dihexyverine (561-77-3)

Guidance literature:

With sodium; toluene; Anschliessend Erwaermen der Reaktionsloesung mit <1-Chlor-cyclohexyl>-cyclohexyl-keton.;

Reference yield:

dicyclohexyl ketone (119-60-8) → dihexyverine (561-77-3)

Guidance literature:

Multi-step reaction with 3 steps

1: SO₂Cl₂ / 50 °C

2: potassium hydroxide; dioxane

3: potassium hydroxide; ethanol

With 1,4-dioxane; potassium hydroxide; sulfuryl dichloride; ethanol;

Reference yield:

(1-chloro-cyclohexyl)-cyclohexyl ketone (83803-75-2) → dihexyverine (561-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium hydroxide; dioxane

2: potassium hydroxide; ethanol

With 1,4-dioxane; potassium hydroxide; ethanol;

upstream raw materials:

1-piperidinoethanol

bicyclohexyl-1-carbonyl chloride

2-(piperidin-4-yl)ethyl chloride

1-cyclohexylcyclohexane-1-carboxylic acid