Alpha-cyano-3,4-dimethoxycinnamic acid

Base Information

• Chemical Name: Alpha-cyano-3,4-dimethoxycinnamic acid
• CAS No.: 37630-52-7
• Molecular Formula: C12H11NO4
• Molecular Weight: 233.224
• European Community (EC) Number: 609-453-4
• DSSTox Substance ID: DTXSID201019363
• Nikkaji Number: J3.658.157C
• Wikidata: Q76305776
• Mol file: 37630-52-7.mol

Synonyms:Alpha-cyano-3,4-dimethoxycinnamic acid;37630-52-7;(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;(2E)-2-CYANO-3-(3,4-DIMETHOXYPHENYL)PROP-2-ENOIC ACID;2-Propenoic acid,2-cyano-3-(3,4-dimethoxyphenyl)-;(2E)-2-CYANO-3-(3,4-DIMETHOXYPHENYL)ACRYLIC ACID;2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid;SCHEMBL8638079;CHEBI:183702;DMACYVMZKYRYSL-WEVVVXLNSA-N;DTXSID201019363;AKOS000145671;J3.658.157C;2-Cyano-3-(3,4-dimethoxyphenyl)propenoic acid;EN300-781172;(e)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid;Z2583140609;(2E)-2-Cyano-3-(3,4-dimethoxyphenyl)-2-propenoic acid #;Propanedioic acid, mononitrile, 2-(3,4-dimethoxybenzylideno)-

Chemical Property of Alpha-cyano-3,4-dimethoxycinnamic acid

Chemical Property:

• Vapor Pressure: 1.28E-07mmHg at 25°C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 233.06880783
• Heavy Atom Count: 17
• Complexity: 355

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C=C(C#N)C(=O)O)OC
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C(\C#N)/C(=O)O)OC

Technology Process of Alpha-cyano-3,4-dimethoxycinnamic acid

There total 5 articles about Alpha-cyano-3,4-dimethoxycinnamic acid 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: 93.0%

3,4-dimethoxy-benzaldehyde (120-14-9) + cyanoacetic acid (372-09-8) → 3-(3,4-dimethoxyphenyl)-2-cyanopropenoic acid (37630-52-7)

Guidance literature:

With piperidine; In N,N-dimethyl-formamide; at 90 ℃; for 0.5h; Microwave irradiation;

DOI:10.1016/j.bioorg.2022.105624

Reference yield:

tert-butyl (E)-(3,4-dimethoxybenzylidene)cyanoacetate → 3-(3,4-dimethoxyphenyl)-2-cyanopropenoic acid (37630-52-7)

Guidance literature:

With trifluoroacetic acid; In water;

Reference yield:

3,4-dimethoxy-benzaldehyde (120-14-9) + methyl 2-cyanoacetate (105-34-0) → 3-(3,4-dimethoxyphenyl)-2-cyanopropenoic acid (37630-52-7)

Guidance literature:

With hydrogenchloride; sodium hydroxide;

upstream raw materials:

2-cyano-3-(3',4'-dimethoxyphenyl)-2-propenoyl chloride

1,2-diamino-benzene

3,4-dimethoxy-benzaldehyde

methyl 2-cyanoacetate

Downstream raw materials:

2-cyano-3-(3',4'-dimethoxyphenyl)-2-propenoyl chloride

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