3-(3,5-Dimethoxyphenyl)propionic acid

Base Information

• Chemical Name: 3-(3,5-Dimethoxyphenyl)propionic acid
• CAS No.: 717-94-2
• Molecular Formula: C11H14O4
• Molecular Weight: 210.23
• Hs Code.: 29189900
• European Community (EC) Number: 690-981-7
• DSSTox Substance ID: DTXSID10397630
• Nikkaji Number: J1.981.579J
• Wikidata: Q72468395
• Mol file: 717-94-2.mol

Synonyms:717-94-2;3-(3,5-DIMETHOXYPHENYL)PROPIONIC ACID;3-(3,5-dimethoxyphenyl)propanoic Acid;3,5-DIMETHOXYPHENYLPROPIONIC ACID;Benzenepropanoic acid, 3,5-dimethoxy-;MFCD03425685;3-(3,5-Dimethoxyphenyl)propionicacid;SCHEMBL490401;3,5-dimethoxyphenylpropanoic acid;DTXSID10397630;LMBOJOXVLORKSQ-UHFFFAOYSA-N;3,5-Dimethoxybenzenepropionic acid;AKOS000212464;CS-W003065;PS-3439;3-(P-CHLOROPHENOXY)PROPIONICACID;3-(3,5-dimethoxyphenyl) propionic acid;AC-29045;SY016144;3-(3,5-Dimethoxy-phenyl)-propionic acid;AM20061077;FT-0602137;EN300-14823;A837332;Z104511174;3-methoxy-3-(3-methoxyphenyl)propanoic acid;3-(3,5-Dimethoxyphenyl)propionic acid

Chemical Property of 3-(3,5-Dimethoxyphenyl)propionic acid

Chemical Property:

• Vapor Pressure: 6.25E-06mmHg at 25°C
• Melting Point: 60-62°C
• Boiling Point: 363.8 °C at 760 mmHg
• PKA: 4?+-.0.10(Predicted)
• Flash Point: 141.1 °C
• PSA: 55.76000
• Density: 1.159 g/cm³
• LogP: 1.72100
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 210.08920892
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(3,5-Dimethoxyphenyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)CCC(=O)O)OC
• Uses: 3-(3,5-Dimethoxyphenyl)propanoic acid is a derivative of 3-(3,4-Dimethoxyphenyl)propanoic Acid (D460730), which is one of the novel circulating coffee metabolites in human plasma.

Technology Process of 3-(3,5-Dimethoxyphenyl)propionic acid

There total 14 articles about 3-(3,5-Dimethoxyphenyl)propionic 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: 98.0%

3-(3,5-dimethoxyphenyl)acrylic acid (16909-11-8) → 3-(3,5-dimethoxyphenyl)propionic acid (717-94-2)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethanol; for 16h;

Reference yield: 96.55%

(E)-3,5-dimethoxycinnamic acid (20767-04-8) → 3-(3,5-dimethoxyphenyl)propionic acid (717-94-2)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; ethyl acetate; for 5h; under 1551.49 - 2068.65 Torr;

Reference yield: 61.0%

3-Bromopropionic acid (590-92-1) + tris(3,5-dimethoxyphenyl)aluminum → 3-(3,5-dimethoxyphenyl)propionic acid (717-94-2)

Guidance literature:

With Co(1,10-phenanthroline)Cl₂; In tetrahydrofuran; for 6h; chemoselective reaction; Inert atmosphere; Reflux; Schlenk technique;

DOI:10.1039/d1cc04002b

upstream raw materials:

3-(3-hydroxy-5-methoxy-phenyl)-propionic acid

dimethyl sulfate

3,5-dimethoxybenzylchloride

diethyl malonate

Downstream raw materials:

3,5-dimethoxybenzoic acid

3-(3,5-dimethoxy-phenyl)-propionic acid amide

3-(3,5-dimethoxyphenyl)-1-propanol

Refernces

• 1、 Dilauro, Giuseppe,Messa, Francesco,Bona, Fabio,Perrone, Serena,Salomone, Antonio. "Cobalt-catalyzed cross-coupling reactions of aryl- And alkylaluminum derivatives with (hetero)aryl and alkyl bromides". supporting information. p. 10564 - 10567. Retrieved 2021/10/19.
• 2、 Liu, Jian,Wen, Yu,Gao, Lina,Gao, Liang,He, Fengjun,Zhou, Jingxian,Wang, Junwei,Dai, Rupeng,Chen, Xiaojing,Kang, Di,Hu, Lihong. "Design, synthesis and biological evaluation of novel 1H-1,2,4-triazole, benzothiazole and indazole-based derivatives as potent FGFR1 inhibitors viafragment-based virtual screening". . p. 72 - 84. Retrieved 2019/11/14.