(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid

Base Information

• Chemical Name: (1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid
• CAS No.: 181365-26-4
• Molecular Formula: C₁₃H₁₆BNO₄
• Molecular Weight: 261.085
• Hs Code.: 2933299090
• European Community (EC) Number: 823-091-6
• Nikkaji Number: J3.375.522H
• Mol file: 181365-26-4.mol

Synonyms:181365-26-4;(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid;1-Boc-indole-3-boronic Acid;1-(tert-Butoxycarbonyl)Indole-3-boronic acid;1H-INDOLE-1-CARBOXYLIC ACID, 3-BORONO-, 1-(1,1-DIMETHYLETHYL) ESTER;C13H16BNO4;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]boronic Acid;MFCD06656257;1-(TERT-BUTOXYCARBONYL)INDOLE-3-BORONICACID;[1-(tert-butoxycarbonyl)-1H-indol-3-yl]boronic acid;1-(TERT-BUTOXYCARBONYL)-1H-INDOL-3-YLBORONIC ACID;(1-tert-Butoxycarbonylindol-3-yl)boronic acid;SCHEMBL966206;1-BOC-indole-3-yl-boronic acid;UAGJZZDMFOTJRN-UHFFFAOYSA-N;AKOS004116600;AB25475;AM80910;CS-W003297;AS-17936;SY007059;1-(t-butyloxycarbonyl)-3-indoleboronic acid;EN300-87108;A880996;(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronicacid;1-(TERT-BUTOXYCARBONYL)INDOL-3-YLBORONIC ACID;{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}boronic acid

Chemical Property of (1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid

Chemical Property:

• Boiling Point: 443.5±55.0 °C(Predicted)
• PKA: 8.50±0.30(Predicted)
• PSA: 71.69000
• Density: 1.17±0.1 g/cm3(Predicted)
• LogP: 1.10430
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 261.1172382
• Heavy Atom Count: 19
• Complexity: 342

Purity/Quality:

99%, ^*data from raw suppliers

(1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=CN(C2=CC=CC=C12)C(=O)OC(C)(C)C)(O)O

Technology Process of (1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic acid

There total 4 articles about (1-(tert-Butoxycarbonyl)-1H-indol-3-yl)boronic 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: 34.3%

3-bromoindole-1-carboxylic acid tert-butyl ester (143259-56-7) + triethyl borate (150-46-9) → (1-(tert-butoxycarbonyl)-1H-indol-3-yl)boronic acid (181365-26-4)

Guidance literature:

3-bromoindole-1-carboxylic acid tert-butyl ester; triethyl borate; With n-butyllithium; In tetrahydrofuran; hexane; at -70 - 20 ℃; for 1h; Inert atmosphere;

With water; In tetrahydrofuran; hexane; Cooling with ice;

Reference yield:

triethyl borate (150-46-9) + tert-butyl 3-iodo-1H-indol-1-carboxylate (192189-07-4) → (1-(tert-butoxycarbonyl)-1H-indol-3-yl)boronic acid (181365-26-4)

Guidance literature:

triethyl borate; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h;

tert-butyl 3-iodo-1H-indol-1-carboxylate; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield:

3-Iodo-1H-indole (26340-47-6) → (1-(tert-butoxycarbonyl)-1H-indol-3-yl)boronic acid (181365-26-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: triethylamine / dichloromethane / 12 h / 20 °C

2.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C

2.2: 2 h / 20 °C

With n-butyllithium; triethylamine; In tetrahydrofuran; dichloromethane;

upstream raw materials:

3-bromoindole-1-carboxylic acid tert-butyl ester

triethyl borate

3-Iodo-1H-indole

tert-butyl 3-iodo-1H-indol-1-carboxylate

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