3-Methoxycarbonylphenylboronic acid pinacol ester

Base Information

• Chemical Name: 3-Methoxycarbonylphenylboronic acid pinacol ester
• CAS No.: 480425-35-2
• Molecular Formula: C14H19BO4
• Molecular Weight: 262.113
• Hs Code.: 29310099
• European Community (EC) Number: 640-878-8
• DSSTox Substance ID: DTXSID90370421
• Nikkaji Number: J2.035.230B
• Wikidata: Q72489520
• Mol file: 480425-35-2.mol

Synonyms:480425-35-2;3-Methoxycarbonylphenylboronic acid pinacol ester;Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;3-methoxycarbonylphenylboronic acid, pinacol ester;3-(Methoxycarbonyl)phenylboronic acid pinacol ester;MFCD03789258;3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic Acid Methyl Ester;SCHEMBL1902494;methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;DTXSID90370421;JBJGSVBGUBATNH-UHFFFAOYSA-N;(3-(METHOXYCARBONYL)PHENYL)BORONIC ACID PINACOL ESTER;AKOS015889997;AB16122;AM62772;CS-W012484;DS-13916;SY003285;FT-0644730;M2665;EN300-363380;3-Methoxycarbonylphenylboronic acid pinacol ester, 97%;Z1741960604;2-(3-Methoxycarbonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;METHYL3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE;3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid methyl ester;3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)benzoic acid methyl ester;Benzoic acid, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester

Chemical Property of 3-Methoxycarbonylphenylboronic acid pinacol ester

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 1.7E-05mmHg at 25°C
• Melting Point: 91-95 °C(lit.)
• Refractive Index: 1.498
• Boiling Point: 364.3 °C at 760 mmHg
• Flash Point: 174.1 °C
• PSA: 44.76000
• Density: 1.08 g/cm³
• LogP: 1.77240
• Storage Temp.: Refrigerator (+4°C)
• Water Solubility.: Insoluble
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.1376392
• Heavy Atom Count: 19
• Complexity: 337

Purity/Quality:

99% ^*data from raw suppliers

3-Methoxycarbonylphenylboronic acid pinacol ester ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)OC
• Uses: 3-Methoxycarbonylphenylboronic Acid Pinacol Ester is used in the preparation of non-noviosylated coumermycin A1 analogs targeting heat shock protein 90 dimer with dimeric inhibitors.

Technology Process of 3-Methoxycarbonylphenylboronic acid pinacol ester

There total 24 articles about 3-Methoxycarbonylphenylboronic acid pinacol ester 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: 97.0%

methyl 3-((methylsulfonyl)oxy)benzoate (161912-35-2) + bis(pinacol)diborane (73183-34-3) → methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (480425-35-2)

Guidance literature:

With potassium acetate; In tert-butyl alcohol; at 90 ℃; for 3h; Inert atmosphere;

DOI:10.1002/chem.201100361

Reference yield: 94.0%

methyl 3-bromobenzoate (618-89-3) + bis(pinacol)diborane (73183-34-3) → methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (480425-35-2)

Guidance literature:

bis(pinacol)diborane; With (Bis(tri-tert-butylphosphine)palladium⁽⁰⁾); SPGS-550-M; NOK; potassium acetate; In water; for 0.166667h; Inert atmosphere; Sealed tube;

methyl 3-bromobenzoate; With SPGS-550-M; NOK; In water; for 4h; Reagent/catalyst; Inert atmosphere; Sealed tube;

DOI:10.1021/jo401744b

Reference yield: 92.0%

benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + bis(pinacol)diborane (73183-34-3) → methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (480425-35-2) + methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (171364-80-0) + 2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid methyl ester (653589-95-8)

Guidance literature:

With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; In tetrahydrofuran; at 90 ℃; for 40h; regioselective reaction; Inert atmosphere;

DOI:10.1021/jacs.6b06239

upstream raw materials:

methyl coumalate

2-ethynyl-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane

methyl 2-pyrone-4-carboxylate

methyl 2-oxo-2H-pyrane-3-carboxylate

Downstream raw materials:

methyl 4'-nitro-[1,1'-biphenyl]-3-carboxylate

methyl 4′-methoxy(1,1′-biphenyl)-3-carboxylate

C₁₇H₁₇NO₃

methyl 3-[(2S,4R)-1-acetyl-2-methyl-4-({[(1-methylethyl)oxy]carbonyl}amino)-1,2,3,4-tetrahydro-6-quinolinyl]benzoate

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