7-methyl-2H-1,4-benzothiazin-3(4H)-one

Base Information

• Chemical Name: 7-methyl-2H-1,4-benzothiazin-3(4H)-one
• CAS No.: 30322-02-2
• Molecular Formula: C9H9 N O S
• Molecular Weight: 179.24
• Hs Code.: 2934999090
• European Community (EC) Number: 622-434-5
• DSSTox Substance ID: DTXSID00351049
• Wikidata: Q27466274
• ChEMBL ID: CHEMBL4591406
• Mol file: 30322-02-2.mol

Synonyms:30322-02-2;7-Methyl-1,4-benzothiazin-3-one;7-methyl-2H-1,4-benzothiazin-3(4H)-one;7-Methyl-1,4-benzothiazin-3(4H)-one;7-methyl-2H-benzo[b][1,4]thiazin-3(4H)-one;7-Methyl-1,4-benzothiazine-3-one;7-methyl-4H-1,4-benzothiazin-3-one;CHEMBL4591406;2H-1,4-Benzothiazin-3(4H)-one, 7-methyl-;SCHEMBL279937;DTXSID00351049;ODJQMWDFNLNCTM-UHFFFAOYSA-N;BDBM50534971;MFCD02660690;AKOS005062060;CS-0094323;M1661;7-Methyl-1,4-benzothiazin-3(4H)-one, 97%;D75547;AN-829/42007422;J-017910;Q27466274;TGX

Chemical Property of 7-methyl-2H-1,4-benzothiazin-3(4H)-one

Chemical Property:

• Vapor Pressure: 1.67E-05mmHg at 25°C
• Melting Point: 207-209 °C(lit.)
• Refractive Index: 1.612
• Boiling Point: 364.5°C at 760 mmHg
• PKA: 13.06±0.20(Predicted)
• Flash Point: 174.3°C
• PSA: 54.40000
• Density: 1.24g/cm³
• LogP: 2.17720
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 179.04048508
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

98%,99%, ^*data from raw suppliers

7-Methyl-1,4-benzothiazin-3-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)CS2

Technology Process of 7-methyl-2H-1,4-benzothiazin-3(4H)-one

There total 18 articles about 7-methyl-2H-1,4-benzothiazin-3(4H)-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: 79.0%

2-amino-5-methylphenyl methyl sulphide (29690-20-8) + 2-Bromoacetyl bromide (598-21-0) → 7-methyl, 2H-1,4-benzothiazin-3(4H)-one (30322-02-2)

Guidance literature:

With aluminum oxide; for 0.116667h; microwave irradiation;

DOI:10.1515/HC.2004.10.6.441

Reference yield: 70.0%

→ 7-methyl, 2H-1,4-benzothiazin-3(4H)-one (30322-02-2)

Guidance literature:

Reference yield: 47.0%

chloroacetic acid ethyl ester (105-39-5) + 2-amino-5-methylthiophenol (23451-96-9) → 7-methyl, 2H-1,4-benzothiazin-3(4H)-one (30322-02-2)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 110 - 120 ℃; for 8h;

upstream raw materials:

4-hydroxy-7-methyl-4H-benzo[1,4]thiazin-3-one

2-[(2-amino-5-methylphenyl)dithio]-4-methylphenylamine

chloroacetic acid

chloroacetic acid ethyl ester

Downstream raw materials:

4-[2-(2,4-difluorophenyl)-2-hydroxy-3-[1,2,4]triazol-1-yl-propyl]-7-methyl-4H-benzo[1,4]thiazin-3-one

(7-Methyl-2H-benzo[1,4]thiazin-3-yl)-(4-nitro-phenyl)-amine