(NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide

Base Information

• Chemical Name: (NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide
• CAS No.: 19617-04-0
• Molecular Formula: C8H7N3OS
• Molecular Weight: 193.2257
• Hs Code.: 2934999090
• NSC Number: 87706
• DSSTox Substance ID: DTXSID10422259
• Nikkaji Number: J37.289G
• Mol file: 19617-04-0.mol

Synonyms:19617-04-0;NSC87706;(NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide;N-[3-Methylbenzothiazol-2(3H)-ylidene]nitrosamine;DTXSID10422259;NSC-87706

Chemical Property of (NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide

Chemical Property:

• Vapor Pressure: 0.000253mmHg at 25°C
• Boiling Point: 324°Cat760mmHg
• Flash Point: 149.7°C
• PSA: 74.96000
• Density: 1.42g/cm³
• LogP: 1.82190
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 193.03098303
• Heavy Atom Count: 13
• Complexity: 244

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2SC1=NN=O
• Isomeric SMILES: CN\1C2=CC=CC=C2S/C1=N/N=O

Technology Process of (NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide

There total 4 articles about (NE)-N-(3-methyl-1,3-benzothiazol-2-ylidene)nitrous amide 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: 76.0%

→ 3-methyl-N-nitroso-2(3H)-benzothiazole imine (19617-04-0)

Guidance literature:

With sodium nitrite;

DOI:10.1002/ardp.19943271204

Reference yield: 75.6%

2-Imino-3-methylbenzothiazolin (14779-16-9) → 3-methyl-N-nitroso-2(3H)-benzothiazole imine (19617-04-0)

Guidance literature:

With acetic acid; sodium nitrite;

DOI:10.1021/ja010659k

Reference yield:

→ 3-methylbenzothiazolenitrosoimine (19617-04-0)

Guidance literature:

With water; sodium nitrite;

upstream raw materials:

cyclopentyl nitrite

2-Imino-3-methylbenzothiazolin

Downstream raw materials:

3-methyl-3H-benzothiazol-2-one dibenzylhydrazone

3-methyl-2,2-diphenyl-2,3-dihydro-benzothiazole

2-(benzylidenehydrazono)-3-methyl-2,3-dihydrobenzo[d] thiazole

bis<2-(N-formyl-N-methylamino)phenyl> disulfide

Refernces

• 1、 Rehse,Ciborski,Ludtke. "New NO-donors with antithrombotic and vasodilating activities, VIII: Benzothiazole-2(3H)-nitrosimines". . p. 771 - 777. Retrieved 2007/10/02.