Captodiame

Base Information

• Chemical Name: Captodiame
• CAS No.: 486-17-9
• Molecular Formula: C21H29 N S2
• Molecular Weight: 359.6
• European Community (EC) Number: 207-629-1
• UNII: H93K9455DD
• DSSTox Substance ID: DTXSID50862014
• Nikkaji Number: J6.007K
• Wikipedia: Captodiame
• Wikidata: Q2937681
• NCI Thesaurus Code: C81137
• Metabolomics Workbench ID: 152087
• ChEMBL ID: CHEMBL2110809
• Mol file: 486-17-9.mol

Synonyms:2-((p-(Butylthio)-alpha-phenylbenzyl)thio)-N,N-dimethylethylamine;captodiamine

Chemical Property of Captodiame

Chemical Property:

• Vapor Pressure: 7.26E-09mmHg at 25°C
• Refractive Index: 1.5300 (estimate)
• Boiling Point: 466.1°Cat760mmHg
• Flash Point: 235.7°C
• PSA: 53.84000
• Density: 1.08g/cm³
• LogP: 5.96300
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 359.17414228
• Heavy Atom Count: 24
• Complexity: 307

Purity/Quality:

99% ^*data from raw suppliers

CAPTODIAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=CC=C(C=C1)C(C2=CC=CC=C2)SCCN(C)C
• Therapeutic Function: Sedative

Technology Process of Captodiame

There total 4 articles about Captodiame 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:

(n-butylthio)benzene (1126-80-3) → 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethyl ethanamine (486-17-9)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

With aluminium trichloride;

Reference yield:

benzoyl chloride (98-88-4) → 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethyl ethanamine (486-17-9)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

With aluminium trichloride;

Reference yield:

4-(n-butylthio)benzophenone (73242-21-4) + (2-chloroethyl)dimethylamine hydrochloride (4584-46-7) → 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethyl ethanamine (486-17-9)

Guidance literature:

Multistep reaction;

upstream raw materials:

4-(n-butylthio)benzophenone

(2-chloroethyl)dimethylamine hydrochloride

(n-butylthio)benzene

benzoyl chloride