2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile

Base Information

• Chemical Name: 2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile
• CAS No.: 115091-76-4
• Molecular Formula: C20H16 N2 O2 S
• Molecular Weight: 348.4182
• DSSTox Substance ID: DTXSID80921623
• Nikkaji Number: J387.127D
• Mol file: 115091-76-4.mol

Synonyms:BRN 4272492;2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile;4H,5H-(1)Benzothiopyrano(4,3-b)pyran-3-carbonitrile, 2-amino-4-(2-methoxyphenyl)-;115091-76-4;2-Amino-4-(2-methoxyphenyl)-4H,5H-[1]benzothiopyrano[4,3-b]pyran-3-carbonitrile;2-Amino-4-[2-methoxyphenyl]-4H,5H-[1]benzothiopyrano[4,3-b]pyran-3-carbonitrile;4H,5H-[1]benzothiopyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2-methoxyphenyl)-;DTXSID80921623;2-amino-4-(2-methoxyphenyl)-4,5-dihydrothiochromeno[4,3-b]pyran-3-carbonitrile;LS-41429

Chemical Property of 2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile

Chemical Property:

• Vapor Pressure: 7.17E-16mmHg at 25°C
• Boiling Point: 631.8°Cat760mmHg
• Flash Point: 335.9°C
• Density: 1.37g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 348.09324893
• Heavy Atom Count: 25
• Complexity: 647

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC=C1C2C3=C(C4=CC=CC=C4SC3)OC(=C2C#N)N

Technology Process of 2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile

There total 3 articles about 2-Amino-4-(2-methoxyphenyl)-4H,5H-(1)benzothiopyrano(4,3-b)pyran-3-carbonitrile 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: 37.4%

3-[1-(2-Methoxy-phenyl)-meth-(Z)-ylidene]-thiochroman-4-one (130688-98-1) + malononitrile (109-77-3) → 2-amino-4-(2-methoxyphenyl)<1>benzothio-4H,5H-pyrano<4,3-b>pyran-3-carbonitrile (115091-76-4)

Guidance literature:

With piperidine; In ethanol; Ambient temperature;

DOI:10.1016/0223-5234(91)90033-J

Reference yield:

2,3-dihydro-4H-[1]benzothiopyran-4-one (3528-17-4) → 2-amino-4-(2-methoxyphenyl)<1>benzothio-4H,5H-pyrano<4,3-b>pyran-3-carbonitrile (115091-76-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 63.6 percent / HCl / ethanol

2: 37.4 percent / piperidine / ethanol / Ambient temperature

With piperidine; hydrogenchloride; In ethanol;

Reference yield:

ortho-anisaldehyde (135-02-4) → 2-amino-4-(2-methoxyphenyl)<1>benzothio-4H,5H-pyrano<4,3-b>pyran-3-carbonitrile (115091-76-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 63.6 percent / HCl / ethanol

2: 37.4 percent / piperidine / ethanol / Ambient temperature

With piperidine; hydrogenchloride; In ethanol;

upstream raw materials:

3-[1-(2-Methoxy-phenyl)-meth-(Z)-ylidene]-thiochroman-4-one

malononitrile

2,3-dihydro-4H-[1]benzothiopyran-4-one

ortho-anisaldehyde