Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

Base Information

• Chemical Name: Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• CAS No.: 346656-34-6
• Molecular Formula: C14H19BO4
• Molecular Weight: 262.113
• DSSTox Substance ID: DTXSID50438293
• Nikkaji Number: J1.575.814G
• Wikidata: Q82253986
• Mol file: 346656-34-6.mol

Synonyms:346656-34-6;Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate;HSL-IN-3;2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoic Acid Ethyl Ester;2-(2-Ethoxycarbonylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;Benzoic acid, 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-, ethyl ester;SCHEMBL5892462;DTXSID50438293;Ethyl2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoate;GZHASWCTAWNFFW-UHFFFAOYSA-N;MFCD08276372;AKOS015842265;AS-69587;HY-23524;CS-0103132;E0667;FT-0644473;T72340;A822338;J-010715;J-019696;2-(2-Carbethoxyphenyl)-5,5-dimethyl-1,3,2dioxaborinane;2-(5,5-Dimethyl-1,3,2-dioxaborinane-2-yl)benzoic acid ethyl ester;2-(2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-5-methylthiazol-4-yl)aceticacid

Chemical Property of Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

Chemical Property:

• Vapor Pressure: 3.99E-06mmHg at 25°C
• Refractive Index: 1.51
• Boiling Point: 384.8°C at 760 mmHg
• Flash Point: 186.5°C
• Density: 1.09g/cm³
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 262.1376392
• Heavy Atom Count: 19
• Complexity: 309

Purity/Quality:

97% ^*data from raw suppliers

2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)benzoicAcidEthylEster(>90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OCC(CO1)(C)C)C2=CC=CC=C2C(=O)OCC
• Uses: A boronic acid ester derivative as inhibitor of hormone-sensitive lipase A boronic acid ester derivative as inhibitor of hormone-sensitive lipase.

Technology Process of Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

There total 6 articles about Ethyl 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate 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:

2,2-Dimethyl-1,3-propanediol (126-30-7) + C15H23BO4 → 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid ethyl ester (346656-34-6)

Guidance literature:

DOI:10.1016/j.tetlet.2006.01.116

Reference yield:

benzoic acid ethyl ester (93-89-0,99341-95-4) → 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid ethyl ester (346656-34-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 2,2,6,6-tetramethylpiperidine; n-butyllithium / tetrahydrofuran / -78 - 20 °C

2: toluene / 20 °C

With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; In tetrahydrofuran; toluene;

DOI:10.1021/ol015598+

Reference yield:

benzoic acid ethyl ester (93-89-0,99341-95-4) → 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoic acid ethyl ester (346656-34-6)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 2,2,6,6-tetramethyl-piperidine; n-butyllithium / hexane; tetrahydrofuran / 0.33 h / -78 °C

1.2: 3.67 h / -78 °C

2.1: acetic acid / hexane; tetrahydrofuran / 2 h / -30 - 20 °C

With 2,2,6,6-tetramethyl-piperidine; n-butyllithium; acetic acid; In tetrahydrofuran; hexane;

DOI:10.1016/j.tet.2013.04.104

upstream raw materials:

2,2-Dimethyl-1,3-propanediol

benzoic acid ethyl ester

2-hydroxy-benzoic acid ethyl ester

ethyl 2-iodobenzoate

Downstream raw materials:

ethyl 2-(pyridin-2-yl)benzoate

2-(6-chloro-3-nitropyridin-2-yl)benzoic acid ethyl ester

ethyl 2-(4-methylpyridin-2-yl)benzoate

ethyl 2-(4-chloro-2-pyridyl)benzoate

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