tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• CAS No.: 174180-76-8
• Molecular Formula: C12H14BrN3O2
• Molecular Weight: 312.166
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90445527
• Nikkaji Number: J2.734.417H
• Wikidata: Q72447796
• Mol file: 174180-76-8.mol

Synonyms:174180-76-8;tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate;1-BOC-3-BROMOMETHYL-1H-PYRAZOLO[3,4-B]PYRIDINE;tert-butyl 3-(bromomethyl)pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl3-(bromomethyl)-1h-pyrazolo[3,4-b]pyridine-1-carboxylate;SCHEMBL2883080;DTXSID90445527;QUMSFBCHTYVIHB-UHFFFAOYSA-N;MFCD11616025;AKOS016006746;PB25417;AS-50808;CS-0055236;FT-0689739;P11163;EN300-3399727;A881711;3-Bromomethyl-1 tert-butoxycarbonyl-pyrazolo[3,4-b]pyridine;1-(tert-Butoxycarbonyl)-3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine;t-butyl 3-(bromomethyl)-1h-pyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridin-1-carboxylate;1h-pyrazolo[3,4-b]pyridine-1-carboxylic acid,3-(bromomethyl)-,1,1-dimethylethyl ester

Chemical Property of tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 85-86℃
• Boiling Point: 409.639oC at 760 mmHg
• Flash Point: 201.542oC
• PSA: 57.01000
• Density: 1.5g/cm3
• LogP: 3.10940
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 311.02694
• Heavy Atom Count: 18
• Complexity: 319

Purity/Quality:

97% ^*data from raw suppliers

1-Boc-3-bromomethyl-1H-pyrazolo[3,4-b]pyridine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1C2=C(C=CC=N2)C(=N1)CBr

Technology Process of tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

There total 10 articles about tert-Butyl 3-(bromomethyl)-1H-pyrazolo[3,4-b]pyridine-1-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: 54.0%

tert-butyl 3-methyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate (174180-77-9) → 3-bromomethylpyrazolo[3,4-b]pyridine-1-carboxylic acid tert-butyl ester (174180-76-8)

Guidance literature:

With N-Bromosuccinimide; Perbenzoic acid; In tetrachloromethane; for 4.5h; Heating;

DOI:10.1021/jm970265x

Reference yield:

→ Succinimide (123-56-8,89963-74-6) + 3-bromomethylpyrazolo[3,4-b]pyridine-1-carboxylic acid tert-butyl ester (174180-76-8)

Guidance literature:

Reference yield:

3-methyl-1H-pyrazolo[3,4b]pyridine (116834-96-9) → 3-bromomethylpyrazolo[3,4-b]pyridine-1-carboxylic acid tert-butyl ester (174180-76-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 253 mg / DMAP, Et₃N / acetonitrile / 0.5 h / Ambient temperature

2: 54 percent / NBS, benzoyl peroxide / CCl₄ / 4.5 h / Heating

With dmap; N-Bromosuccinimide; Perbenzoic acid; triethylamine; In tetrachloromethane; acetonitrile;

DOI:10.1021/jm970265x

upstream raw materials:

tert-butyl 3-methyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

3-methyl-1H-pyrazolo[3,4b]pyridine

1-(2-fluoropyridin-3-yl)ethan-1-one

di-tert-butyl dicarbonate

Downstream raw materials:

tert-butyl 3-[4-chloro-2-(3-chloro-5-cyano-benzoyl)-phenoxymethyl]-pyrazolo[3,4-b]pyridine-1-carboxylate

C₂₅H₂₀Cl₂N₄O₄

C₂₅H₂₂ClN₃O₄

C₂₅H₁₉ClFN₅O₆

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