(3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronic acid

Base Information

• Chemical Name: (3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronic acid
• CAS No.: 433969-29-0
• Molecular Formula: C11H17 B N2 O4
• Molecular Weight: 252.07
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20451378
• Wikidata: Q82271369
• Mol file: 433969-29-0.mol

Synonyms:433969-29-0;(3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronic acid;(3-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)PYRIDIN-4-YL)BORONIC ACID;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridin-4-yl]boronic Acid;MFCD05664023;3-((tert-butoxycarbonylamino)methyl)pyridin-4-ylboronic acid;(3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronicacid;(3-([(tert-Butoxycarbonyl)amino]methyl)pyridin-4-yl)boronicacid;(3-{[(tert-Butoxycarbonyl)amino]methyl}pyridin-4-yl)boronic acid;3-(Boc-aminomethyl)pyridine-4-boronic acid;SCHEMBL594459;DTXSID20451378;HKBZYJMXFLKZIR-UHFFFAOYSA-N;(3-(((tert-Butoxycarbonyl)amino)methyl)-pyridin-4-yl)boronic acid;AKOS016010079;BS-25026;SY021741;CS-0175426;FT-0755688;F13506;A826267;3-(tert-butoxycarbonylaminomethyl)pyridine-4-boronic acid;3-((tert-butoxy)carbonylaminomethyl)pyridine-4-boronic acid;[3-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid

Chemical Property of (3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronic acid

Chemical Property:

• PKA: 7.59±0.53(Predicted)
• PSA: 91.68000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 0.17700
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 252.1281372
• Heavy Atom Count: 18
• Complexity: 281

Purity/Quality:

97% ^*data from raw suppliers

(3-(((tert-Butoxycarbonyl)amino)methyl)-pyridin-4-yl)boronic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B(C1=C(C=NC=C1)CNC(=O)OC(C)(C)C)(O)O

Technology Process of (3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-yl)boronic acid

There total 1 articles about (3-(((tert-Butoxycarbonyl)amino)methyl)pyridin-4-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: 65.0%

3-<amino>methyl>pyridine (102297-41-6) → 3-(tert-butoxycarbonylaminomethyl)pyridyl-4-boronic acid (433969-29-0)

Guidance literature:

3-<amino>methyl>pyridine; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 - -20 ℃;

With Trimethyl borate; In tetrahydrofuran; pentane; at -20 - 20 ℃;

With hydrogenchloride; In tetrahydrofuran; pentane; Further stages.;

DOI:10.1021/jm0210461

Reference yield: 84.0%

2-bromobenzoic acid methyl ester (610-94-6) + 3-(tert-butoxycarbonylaminomethyl)pyridyl-4-boronic acid (433969-29-0) → 2-[3-(tert-butoxycarbonylaminomethyl)pyridin-4-yl]benzoic acid methyl ester (434319-46-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,2-dimethoxyethane; for 13h; Heating;

DOI:10.1021/jm0210461

Reference yield:

3-(tert-butoxycarbonylaminomethyl)pyridyl-4-boronic acid (433969-29-0) → {4-[2-(3-methyl-butylcarbamoyl)-phenyl]-pyridin-3-ylmethyl}-carbamic acid tert-butyl ester (434319-59-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / Pd(PPh₃)4; 2 M aq. Na₂CO₃ / 1,2-dimethoxy-ethane / 13 h / Heating

2: 90 percent / 1 M aq. LiOH / methanol; tetrahydrofuran / 20 °C

3: EDC; DMAP / CH₂Cl₂ / 20 °C

With dmap; lithium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In tetrahydrofuran; methanol; 1,2-dimethoxyethane; dichloromethane; 1: Suzuki coupling;

DOI:10.1021/jm0210461

upstream raw materials:

3-<amino>methyl>pyridine

Downstream raw materials:

2-[3-(tert-butoxycarbonylaminomethyl)pyridin-4-yl]benzoic acid methyl ester

2-[3-(tert-butoxycarbonylamino-methyl)-pyridin-4-yl]-benzoic acid

{4-[2-(3-methyl-butylcarbamoyl)-phenyl]-pyridin-3-ylmethyl}-carbamic acid tert-butyl ester

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