Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]-

Base Information

• Chemical Name: Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]-
• CAS No.: 89607-58-9
• Molecular Formula: C11H8N2O2
• Molecular Weight: 200.197
• DSSTox Substance ID: DTXSID50351256
• Nikkaji Number: J1.319.032A
• ChEMBL ID: CHEMBL78302

Synonyms:2-[(3-hydroxy-4-methoxyphenyl)methylidene]propanedinitrile;89607-58-9;Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]-;CBMicro_011382;(3-hydroxy-4-methoxybenzylidene)propanedinitrile;Oprea1_808014;CHEMBL78302;BDBM4331;DTXSID50351256;SMSF0003896;MCK103044;STK327993;AKOS001309150;CB14854;benzylidenemalononitrile (BMN) deriv. 15;BIM-0011453.P001;Z44300094

Chemical Property of Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]-

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.058577502
• Heavy Atom Count: 15
• Complexity: 326

Purity/Quality:

98%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C=C(C#N)C#N)O

Technology Process of Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]-

There total 1 articles about Propanedinitrile, [(3-hydroxy-4-methoxyphenyl)methylene]- 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: 97.51%

isovanillin (621-59-0) + malononitrile (109-77-3) → 2-(3-hydroxy-4-methoxyphenyl)-1,1-dicyanoethylene (89607-58-9)

Guidance literature:

With 1-hexyl-3-methylimidazolium 2-hydroxybenzoate; In water; at 20 ℃; for 0.0166667h; Sonication;

DOI:10.1016/j.molliq.2019.112372

Reference yield: 92.0%

dimedone (126-81-8) + 2-(3-hydroxy-4-methoxyphenyl)-1,1-dicyanoethylene (89607-58-9) → 2-amino-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (299440-94-1)

Guidance literature:

With silica gel; for 0.05h; microwave irradiation;

DOI:10.1081/SCC-120005420

Reference yield: 84.0%

2-(3-hydroxy-4-methoxyphenyl)-1,1-dicyanoethylene (89607-58-9) + 6-methoxy-3,4-dihydro-1(2H)-naphthalenone (1078-19-9) → 2-amino-5,6-dihydro-4-(3-hydroxy-4-methoxyphenyl)-8-methoxybenzo[h]quinoline-3-carbonitrile

Guidance literature:

With ammonium acetate; acetic acid; In ethanol; for 12h; Reflux;

DOI:10.2174/1570180814666161118163844

upstream raw materials:

isovanillin

malononitrile

Downstream raw materials:

2-amino-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

6-amino-4-(3-hydroxy-4-methoxy-phenyl)-2-thioxo-1,2-dihydro-pyridine-3,5-dicarbonitrile

acetic acid 2-[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxy-phenyl)-pyridin-2-ylsulfanylmethoxy]-ethyl ester

2-amino-4,6-bis-(3-hydroxy-4-methoxyphenyl)-5-nitrocyclohex-2-ene-1,3,3-tricarbonitrile

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