Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide

Base Information

• Chemical Name: Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide
• CAS No.: 108361-74-6
• Molecular Formula: C8H8 N2 O3 S
• Molecular Weight: 212.229
• DSSTox Substance ID: DTXSID30148520
• Wikidata: Q83014065
• Mol file: 108361-74-6.mol

Synonyms:4,6-Dimethylisothiazolo(5,4-b)pyridin-3(2H)-one 1,1-dioxide;Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide;108361-74-6;4,6-Dimethyl-2H-pyrido(3,2-d)isothiazoline-3-one-1,1-dioxide;DTXSID30148520;LS-86341

Chemical Property of Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide

Chemical Property:

• Melting Point: 262-264 °C(Solv: ethanol (64-17-5))
• Boiling Point: °Cat760mmHg
• PKA: 3.07±0.20(Predicted)
• Flash Point: °C
• PSA: 84.51000
• Density: 1.479g/cm³
• LogP: 1.54010
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 212.02556330
• Heavy Atom Count: 14
• Complexity: 359

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NC2=C1C(=O)NS2(=O)=O)C

Technology Process of Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide

There total 2 articles about Isothiazolo(5,4-b)pyridin-3(2H)-one, 4,6-dimethyl-, 1,1-dioxide 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: 70.0%

4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one (60750-75-6) → 2H-4,6-dimethylpyrido<3,2-d>isothiazoline-3-one-1,1-dioxide (108361-74-6)

Guidance literature:

With potassium permanganate; In acetic acid; at 3 - 5 ℃; for 1h;

Reference yield: 28.0%

4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one (60750-75-6) → 4,6-dimethyl-2-sulfonicotinamide + 2H-4,6-dimethylpyrido<3,2-d>isothiazoline-3-one-1,1-dioxide (108361-74-6)

Guidance literature:

With sodium hydroxide; dihydrogen peroxide; In water; Yield given; reflux then 2 h, room temp.;

Reference yield: 65.0%

1-(chloroacetyl)-4-phenylpiperazine (14761-39-8) + 2H-4,6-dimethylpyrido<3,2-d>isothiazoline-3-one-1,1-dioxide (108361-74-6) → 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4,6-dimethyl-3-oxo-2,3-dihydroisothiazolo[5,4-b]pyridine 1,1-dioxide

Guidance literature:

With sodium ethanolate; In ethanol; for 5h; Heating;

upstream raw materials:

4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one

Downstream raw materials:

4,6-dimethyl-1,1-dioxo-2-(2-oxo-2-p-tolyl-ethyl)-1,2-dihydro-1λ⁶-isothiazolo[5,4-b]pyridin-3-one

2-[2-(4-chloro-phenyl)-2-oxo-ethyl]-4,6-dimethyl-1,1-dioxo-1,2-dihydro-1λ⁶-isothiazolo[5,4-b]pyridin-3-one

2-[2-(4-bromo-phenyl)-2-oxo-ethyl]-4,6-dimethyl-1,1-dioxo-1,2-dihydro-1λ⁶-isothiazolo[5,4-b]pyridin-3-one

2-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-4,6-dimethyl-1,1-dioxo-1,2-dihydro-1λ⁶-isothiazolo[5,4-b]pyridin-3-one

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