BTZ043 (BTZ038, BTZ044)

Base Information

• Chemical Name: BTZ043 (BTZ038, BTZ044)
• CAS No.: 957217-65-1
• Molecular Formula: C₁₇H₁₆F₃N₃O₅S
• Molecular Weight: 431.392
• Mol file: 957217-65-1.mol

Synonyms:BTZ043 (BTZ038, BTZ044);4H-1,3-Benzothiazin-4-one, 2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-8-nitro-6-(trifluoromethyl)-;2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one BTZ043 Racemate;Benzothiazinone 10526038;BTZ 10526038;2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one

Chemical Property of BTZ043 (BTZ038, BTZ044)

Chemical Property:

• Boiling Point: 547.6±60.0 °C(Predicted)
• PKA: -0.51±0.20(Predicted)
• PSA: 125.72000
• Density: 1.68±0.1 g/cm3(Predicted)
• LogP: 3.90350
• Solubility.: insoluble in H2O; ≥10.4 mg/mL in DMSO with gentle warming; ≥3.27 mg/mL in EtOH with gentle warming and ultrasonic

Purity/Quality:

97% ^*data from raw suppliers

BTZ043racemate >99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of BTZ043 (BTZ038, BTZ044)

There total 15 articles about BTZ043 (BTZ038, BTZ044) 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: 85.0%

(S)-1,2-Propanediol (4254-15-3,63625-56-9) + 8-nitro-2-(4-oxopiperidin-1-yl)-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one (1396842-55-9) → 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one (1161233-85-7,957217-65-1)

Guidance literature:

(S)-1,2-Propanediol; With trimethylsilyl trifluoromethanesulfonate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 ℃; for 0.25h; Inert atmosphere;

8-nitro-2-(4-oxopiperidin-1-yl)-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one; In dichloromethane; for 0.333333h; Inert atmosphere;

DOI:10.1021/jm3008882

Reference yield: 76.0%

(S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]decane (1344087-80-4) + 2‐(methylthio)‐8‐nitro‐6‐(trifluoromethyl)‐1,3‐ benzothiazin‐4‐one (1344087-73-5) → 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one (1161233-85-7,957217-65-1)

Guidance literature:

In ethanol; at 50 - 60 ℃; for 0.333333h;

Reference yield: 73.0%

2-chloro-3-nitro-5-(trifluoromethyl)benzoyl chloride (87033-30-5) + C9H16N2O2S → 2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-8-nitro-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one (1161233-85-7,957217-65-1)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; at 20 ℃; Reflux;

DOI:10.1002/cmdc.202100733

upstream raw materials:

2-chloro-3-nitro-5-(trifluoromethyl)benzoic acid

2-methyl-1,4-dioxa-8-azaspiro[4.5]-decane

2-chloro-3-nitro-5-(trifluoromethyl)benzoyl isothiocyanate

piperidine-4,4-diol hydrochloride