Methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

Base Information

• Chemical Name: Methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate
• CAS No.: 946426-88-6
• Molecular Formula: C14H11Cl2NO3
• Molecular Weight: 312.152
• Hs Code.: 2934999090
• European Community (EC) Number: 807-183-3
• DSSTox Substance ID: DTXSID80697891
• Wikidata: Q82627922
• Mol file: 946426-88-6.mol

Synonyms:946426-88-6;METHYL 5-CYCLOPROPYL-3-(2,6-DICHLOROPHENYL)ISOXAZOLE-4-CARBOXYLATE;methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate;SCHEMBL1096257;DTXSID80697891;IPBRHVDRTRBACF-UHFFFAOYSA-N;AMY20567;WMB42688;Methyl5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylate;MFCD12964218;AKOS016011416;SS-4818;4-ISOXAZOLECARBOXYLIC ACID, 5-CYCLOPROPYL-3-(2,6-DICHLOROPHENYL)-, METHYL ESTER;CS-0132658;W13757;A845033;5-cyclopropyl-3-(2,6-dichloro-phenyl)-isoxazole-4-carboxylic acid methyl ester

Chemical Property of Methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

Chemical Property:

• Boiling Point: 434.9±45.0 °C(Predicted)
• PKA: -5.92±0.50(Predicted)
• PSA: 52.33000
• Density: 1.415±0.06 g/cm3(Predicted)
• LogP: 4.31240
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 311.0115986
• Heavy Atom Count: 20
• Complexity: 367

Purity/Quality:

NLT 98% ^*data from raw suppliers

Methyl5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(ON=C1C2=C(C=CC=C2Cl)Cl)C3CC3

Technology Process of Methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate

There total 9 articles about Methyl 5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylate 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: 87.0%

2,6-dichlorobenzohydroximoyl chloride (6579-27-7) + methyl 3-cyclopropyl-3-oxopropanoate (32249-35-7) → 5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic acid methyl ester (946426-88-6)

Guidance literature:

methyl 3-cyclopropyl-3-oxopropanoate; With triethylamine; at 20 ℃; for 0.25h;

2,6-dichlorobenzohydroximoyl chloride; In ethanol; at 20 ℃;

Reference yield: 73.0%

N-hydroxy-2-(trifluoromethyl)benzene-1-carbonimidoyl chloride (74467-04-2) + Ethyl 3-cyclopropyl-3-oxopropionate (24922-02-9) → 5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic acid methyl ester (946426-88-6)

Guidance literature:

With triethylamine; at 20 ℃;

Reference yield: 66.0%

2,6-dichloro-benzaldehyde chloroxime (91979-30-5) → 5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic acid methyl ester (946426-88-6)

Guidance literature:

methyl 3-cyclopropyl-3-oxopropanoate; With triethylamine; for 0.0833333h;

2,6-dichloro-benzaldehyde chloroxime;

upstream raw materials:

2,6-dichloro-benzaldehyde chloroxime

2,6-dichlorobenzohydroximoyl chloride

methyl 3-cyclopropyl-2-oxopropanoate

2,6-dichlorobenzaldoxime

Downstream raw materials:

4-(hydroxymethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazole

TERN-101

6-{4-[5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-ylmethoxy]piperidin-1-yl}-1-methyl-1H-indole-3-carboxylic acid methyl ester

4-(bromomethyl)-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

Refernces

• 1、 Cai, Zongyu,Deng, Liming,Hu, Lijun,Li, Zheng,Ren, Qiang,Wang, Bin,Wang, Guangji,Zhao, Xin,Zhou, Zongtao. "Discovery of a novel and orally active Farnesoid X receptor agonist for the protection of acetaminophen-induced hepatotoxicity". . . Retrieved 2021/12/29.
• 2、 -. "COMPOUNDS FOR MODULATING FXR". . . Retrieved 2020/12/30.