3-(4-Methoxybenzoyl)propionic acid

Base Information

• Chemical Name: 3-(4-Methoxybenzoyl)propionic acid
• CAS No.: 3153-44-4
• Molecular Formula: C11H12O4
• Molecular Weight: 208.214
• Hs Code.: 29163990
• European Community (EC) Number: 221-593-4
• NSC Number: 12472
• UNII: SN7GHW7M6E
• DSSTox Substance ID: DTXSID50185432
• Nikkaji Number: J217.308E
• Wikidata: Q72489227
• ChEMBL ID: CHEMBL1501712
• Mol file: 3153-44-4.mol

Synonyms:3-(4-methoxybenzoyl)propanoic acid;3-(4-methoxybenzoyl)propionic acid;MBPA cpd

Chemical Property of 3-(4-Methoxybenzoyl)propionic acid

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 8.66E-08mmHg at 25°C
• Melting Point: 148-150 °C(lit.)
• Refractive Index: 1.5020 (estimate)
• Boiling Point: 419.54 °C at 760 mmHg
• PKA: 4.58±0.17(Predicted)
• Flash Point: 167.486 °C
• PSA: 63.60000
• Density: 1.206 g/cm³
• LogP: 1.74270
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 18g/L at 25℃
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 208.07355886
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

99.9% ^*data from raw suppliers

3-(4-Methoxybenzoyl)propionic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)CCC(=O)O

Technology Process of 3-(4-Methoxybenzoyl)propionic acid

There total 35 articles about 3-(4-Methoxybenzoyl)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: 91.0%

succinic acid monochloride (4938-01-6) + methoxybenzene (100-66-3) → 4-(4-methoxy-phenyl)-4-oxo-butyric acid (3153-44-4)

Guidance literature:

With dimethyl amine; copper(l) chloride; In acetonitrile; at 5 - 8 ℃; for 38h; Concentration; Temperature;

Reference yield: 90.0%

(4-methoxy-phenyl)-morpholin-4-yl-acetonitrile (15190-13-3) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → 4-(4-methoxy-phenyl)-4-oxo-butyric acid (3153-44-4)

Guidance literature:

(4-methoxy-phenyl)-morpholin-4-yl-acetonitrile; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

acrylic acid methyl ester; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield: 89.0%

maleic anhydride (108-31-6) + methoxybenzene (100-66-3) → 4-(4-methoxy-phenyl)-4-oxo-butyric acid (3153-44-4)

Guidance literature:

DOI:10.1246/bcsj.55.918

upstream raw materials:

succinic acid anhydride

methoxybenzene

4-methoxyphenyl magnesium bromide

4-(4-methoxy-phenyl)-4-oxo-butyronitrile

Downstream raw materials:

5-(4-methoxyphenyl)-3-(phenylmethylene)-2-(3H)-furanone

methyl 3-(4-methoxybenzoyl)propionate

ethyl 3-(4-methoxybenzoyl)-propionate

5-(4-methoxyphenyl)furan-2(3H)-one

Refernces

• 1、 Kharbanda, Chetna,Alam, Mohammad Sarwar,Hamid, Hinna,Ali, Yakub,Nazreen, Syed,Dhulap, Abhijeet,Alam, Perwez,Pasha. "In silico designing, in vitro and in vivo evaluation of potential PPAR-γ agonists derived from aryl propionic acid scaffold". . . Retrieved 2020/11/27.
• 2、 Shi, Yongjie,Tan, Xuefeng,Gao, Shuang,Zhang, Yao,Wang, Jingxin,Zhang, Xumu,Yin, Qin. "Direct Synthesis of Chiral NH Lactams via Ru-Catalyzed Asymmetric Reductive Amination/Cyclization Cascade of Keto Acids/Esters". supporting information. p. 2707 - 2713. Retrieved 2020/03/30.