N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride

Base Information

• Chemical Name: N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride
• CAS No.: 5424-47-5
• Molecular Formula: C9H13NOS^.HCl
• Molecular Weight: 219.735
• Hs Code.: 2934999090
• Mol file: 5424-47-5.mol

Synonyms:N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride

Chemical Property of N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride

Chemical Property:

• Vapor Pressure: 0.00332mmHg at 25°C
• Melting Point: 176.0 to 182.0 °C
• Boiling Point: 282.6 °C at 760 mmHg
• Flash Point: 124.7 °C
• PSA: 48.55000
• Density: 1.096 g/cm³
• LogP: 2.68450
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: soluble in Methanol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 219.0484629
• Heavy Atom Count: 13
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

3-(DIMETHYLAMINO)-1-(2-THIENYL)-1-PROPANONE HYDROCHLORIDE ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[NH+](C)CCC(=O)C1=CC=CS1.[Cl-]
• Uses: 3-(Dimethylamino)-1-(2-thienyl)-1-propanone, HCl

Technology Process of N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride

There total 4 articles about N,N-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride 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: 94.0%

2-Acetylthiophene (88-15-3,97511-16-5) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + N,N-dimethylammonium chloride (506-59-2) → 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride (5424-47-5)

Guidance literature:

With hydrogenchloride; In water; isopropyl alcohol; for 6h; Reflux;

DOI:10.1016/j.bioorg.2016.02.002

Reference yield: 70.0%

→ 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride (5424-47-5)

Guidance literature:

With hydrogenchloride; In ethanol; water; for 5h; Reflux;

With sodium hydrogencarbonate; In dichloromethane; water; for 0.333333h;

With hydrogenchloride; In ethyl acetate;

Reference yield: 61.0%

2-Acetylthiophene (88-15-3,97511-16-5) + N,N-dimethyl(methylene)ammonium chloride (30354-18-8) → 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride (5424-47-5)

Guidance literature:

In acetonitrile; at 20 ℃;

DOI:10.2174/1570180811666140529005029

upstream raw materials:

2-Acetylthiophene

formaldehyd

N,N-dimethylammonium chloride

N,N-dimethyl(methylene)ammonium chloride

Downstream raw materials:

4,4-Bis-benzenesulfonyl-1-thiophen-2-yl-butan-1-one

2-(3'-hydroxyphenyl)thiophene

2-Thienyl β-anilinoethyl ketone

2-(4-methoxyphenyl)-6-(thiophen-2-yl)-4H-1,3,2-oxathiaphosphorine-2-sulfide

Refernces

• 1、 -. "Preparation of duloxetine hydrochloride". Paragraph 0050-0052. . Retrieved 2017/08/26.
• 2、 Chen, Xiang,Liu, Zhi-Qiang,Lin, Chao-Ping,Zheng, Yu-Guo. "Chemoenzymatic synthesis of (S)-duloxetine using carbonyl reductase from Rhodosporidium toruloides". supporting information. p. 82 - 89. Retrieved 2016/02/23.