4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzothiepin-5-one;hydrochloride

Base Information

• Chemical Name: 4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzothiepin-5-one;hydrochloride
• CAS No.: 19373-31-0
• Molecular Formula: C₁₃H₁₇NOS*ClH
• Molecular Weight: 271.811
• DSSTox Substance ID: DTXSID40565042
• NSC Number: 241052

Synonyms:19373-31-0;SCHEMBL8022863;DTXSID40565042;NSC241052;NSC-241052;4-[(Dimethylamino)methyl]-3,4-dihydro-1-benzothiepin-5(2H)-one--hydrogen chloride (1/1)

Chemical Property of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzothiepin-5-one;hydrochloride

Chemical Property:

• Vapor Pressure: 3.69E-05mmHg at 25°C
• Boiling Point: 353°Cat760mmHg
• Flash Point: 167.3°C
• Density: 1.113g/cm³
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 271.0797631
• Heavy Atom Count: 17
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CC1CCSC2=CC=CC=C2C1=O.Cl

Technology Process of 4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzothiepin-5-one;hydrochloride

There total 1 articles about 4-[(dimethylamino)methyl]-3,4-dihydro-2H-1-benzothiepin-5-one;hydrochloride 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:

3,4-dihydro-2H-benzo[b]thiepin-5-one (21609-70-1) + acetyl chloride (75-36-5) → 4-(dimethylamino-methyl)-3,4-dihydro-2H-benzo[b]thiepin-5-one; hydrochloride (19373-31-0)

Guidance literature:

In acetonitrile;

Reference yield:

4-(dimethylamino-methyl)-3,4-dihydro-2H-benzo[b]thiepin-5-one; hydrochloride (19373-31-0) + phenylhydrazine (100-63-0) → 2-phenyl-3,3a,4,5-tetrahydro-2H-benzo[2,3]thiepino[4,5-c]pyrazole (32959-24-3)

Guidance literature:

With sodium hydroxide; In ethanol;

DOI:10.1039/j39710002252

upstream raw materials:

3,4-dihydro-2H-benzo[b]thiepin-5-one

acetyl chloride

Downstream raw materials:

2-phenyl-3,3a,4,5-tetrahydro-2H-benzo[2,3]thiepino[4,5-c]pyrazole

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