3,4-Dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid

Base Information

• Chemical Name: 3,4-Dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid
• CAS No.: 143162-65-6
• Molecular Formula: C₁₈H₁₁F₃N₂O₃S₂
• Molecular Weight: 424.424
• UNII: HOY46HRE54
• Nikkaji Number: J576.428I
• Wikidata: Q27280041
• ChEMBL ID: CHEMBL47646
• Mol file: 143162-65-6.mol

Synonyms:2-(4-(4,5,7-trifluorobenzothiazol-2-yl)methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid;3,4-dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid;SG-210;SPR 210;SPR-210

Chemical Property of 3,4-Dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid

Chemical Property:

• Vapor Pressure: 2.85E-15mmHg at 25°C
• Melting Point: 140 - 142 °C (H2O)
• Boiling Point: 600.5°Cat760mmHg
• Flash Point: 317°C
• PSA: 124.04000
• Density: 1.599g/cm³
• LogP: 4.70070
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 424.01631905
• Heavy Atom Count: 28
• Complexity: 631

Purity/Quality:

SPR-210 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)C(S2)CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F

Technology Process of 3,4-Dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid

There total 5 articles about 3,4-Dihydro-3-oxo-4-((4,5,7-trifluoro-2-benzothiazolyl)methyl)-2H-1,4-benzothiazine-2-acetic acid 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: 88.0%

[3-Oxo-4-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl]-acetic acid ethyl ester (143161-88-0) → 2-[4-(4,5,7-trifluorobenzothiazol-2-yl)methyl-3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl]acetic acid (159790-30-4,159790-32-6,143162-65-6)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; methanol; for 2h; Ambient temperature;

DOI:10.1248/cpb.42.1264

Reference yield:

ethyl 2-(3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl)acetate (82191-17-1) → 2-[4-(4,5,7-trifluorobenzothiazol-2-yl)methyl-3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl]acetic acid (159790-30-4,159790-32-6,143162-65-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 61 percent / K₂CO₃, KI / dimethylsulfoxide / 24 h / Ambient temperature

2: 65 percent / ethanol / 17 h / Heating

3: 88 percent / 2percent aq. NaOH / methanol; dioxane / 2 h / Ambient temperature

With sodium hydroxide; potassium carbonate; potassium iodide; In 1,4-dioxane; methanol; ethanol; dimethyl sulfoxide;

DOI:10.1248/cpb.42.1264

Reference yield:

2-amino-benzenethiol (137-07-5) → 2-[4-(4,5,7-trifluorobenzothiazol-2-yl)methyl-3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl]acetic acid (159790-30-4,159790-32-6,143162-65-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 92 percent / 2 h / 170 °C

2: 61 percent / K₂CO₃, KI / dimethylsulfoxide / 24 h / Ambient temperature

3: 65 percent / ethanol / 17 h / Heating

4: 88 percent / 2percent aq. NaOH / methanol; dioxane / 2 h / Ambient temperature

With sodium hydroxide; potassium carbonate; potassium iodide; In 1,4-dioxane; methanol; ethanol; dimethyl sulfoxide;

DOI:10.1248/cpb.42.1264

upstream raw materials:

[3-Oxo-4-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl]-acetic acid ethyl ester

ethyl 2-(3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl)acetate

2-amino-benzenethiol

ethyl 2-(4-cyanomethyl-3,4-dihydro-3-oxo-2H-1,4-benzothiazin-2-yl)acetate