3,4-Dihydro-1,4-benzothiazepin-5(2h)-one

Base Information

• Chemical Name: 3,4-Dihydro-1,4-benzothiazepin-5(2h)-one
• CAS No.: 14944-00-4
• Molecular Formula: C9H9NOS
• Molecular Weight: 179.24
• Hs Code.: 2934999090
• European Community (EC) Number: 829-655-8
• DSSTox Substance ID: DTXSID40411510
• Nikkaji Number: J922.247B
• Wikidata: Q72464668
• Mol file: 14944-00-4.mol

Synonyms:14944-00-4;3,4-dihydro-1,4-benzothiazepin-5(2h)-one;3,4-Dihydrobenzo[f][1,4]thiazepin-5(2H)-one;3,4-dihydro-2H-1,4-benzothiazepin-5-one;2,3,4,5-TETRAHYDRO-1,4-BENZOTHIAZEPIN-5-ONE;1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro-;MFCD00030761;2,3-Dihydro-1,4-benzothiazepin-5(4H)-one;SCHEMBL5850195;DTXSID40411510;TQR0294;FSBGEQZKWJSKIW-UHFFFAOYSA-N;dihydro-1,4-benzothiazepin-5-one;AKOS022173508;PB40760;AS-41725;SY139713;CS-0183826;EN300-111427;Z1255372525

Chemical Property of 3,4-Dihydro-1,4-benzothiazepin-5(2h)-one

Chemical Property:

• Melting Point: 190-191 °C(Solv: methanol (67-56-1))
• Boiling Point: 420.656 °C at 760 mmHg
• PKA: 13.70±0.20(Predicted)
• Flash Point: 208.206 °C
• PSA: 57.89000
• Density: 1.228 g/cm³
• LogP: 1.53250
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

3,4-Dihydro-1,4-benzothiazepin-5(2H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2C(=O)N1

Technology Process of 3,4-Dihydro-1,4-benzothiazepin-5(2h)-one

There total 11 articles about 3,4-Dihydro-1,4-benzothiazepin-5(2h)-one 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: 47.0%

2-chloroethanamine hydrochloride (870-24-6) + Methyl thiosalicylate (4892-02-8) → 3,4-dihydro-1,4-benzothiazepin-5(2H)-one (14944-00-4)

Guidance literature:

With sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide; mineral oil; at 0 - 20 ℃;

DOI:10.1021/acs.jmedchem.8b01394

Reference yield: 45.0%

dimethylenecyclourethane (497-25-6) + Methyl thiosalicylate (4892-02-8) → 3,4-dihydro-1,4-benzothiazepin-5(2H)-one (14944-00-4)

Guidance literature:

With sodium n-propoxide; In propan-1-ol; Heating;

DOI:10.1016/S0040-4020(01)00061-8

Reference yield:

2-(2-Amino-ethylsulfanyl)-benzoic acid methyl ester (104864-66-6) → 3,4-dihydro-1,4-benzothiazepin-5(2H)-one (14944-00-4)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃; Cooling with ice;

upstream raw materials:

ethyleneimine

Methyl thiosalicylate

2,3-dihydro-4H-[1]benzothiopyran-4-one

2-(2-amino-ethylsulfanyl)-benzoic acid ethyl ester

Downstream raw materials:

benzyl-(2,3-dihydro-benzo[f][1,4]thiazepin-5-yl)-amine

2,3,4,5-Tetrahydro-1,4-benzothiazepine

2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide