tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate
• CAS No.: 96551-21-2
• Molecular Formula: C14H16BrNO2
• Molecular Weight: 310.191
• Hs Code.: 2933990090
• European Community (EC) Number: 640-446-9
• DSSTox Substance ID: DTXSID10342504
• Nikkaji Number: J910.144F
• Wikidata: Q72502521
• Mol file: 96551-21-2.mol

Synonyms:96551-21-2;tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate;tert-Butyl 3-Bromomethyl-indole-1-carboxylate;tert-butyl 3-bromomethylindole-1-carboxylate;t-Butyl-3-bromomethylindole-1-carboxylate;tert-butyl 3-(bromomethyl)indole-1-carboxylate;3-bromomethyl-1-tert-butoxycarbonylindole;MFCD05864361;TERT-BUTYL-3-BROMOMETHYLINDOLE-1-CARBOXYLATE;N-boc-3-indolylmethyl bromide;SCHEMBL1483546;3-bromomethyl-indole-1-carboxylic acid tert-butyl ester;DTXSID10342504;1-Boc-3-(bromomethyl)-1H-indole;BCP26638;AB1284;AKOS005146379;N-t-butoxycarbonyl-3-bromomethylindole;AS-44552;3-Bromomethyl-N-tert-butoxycarbonyl indole;AM20050013;FT-0601894;t-butyl 3-(bromomethyl)-indole-1-carboxylate;EN300-265842;tert-Butyl3-(bromomethyl)-1H-indole-1-carboxylate;3-Bromomethyl-indole-1-carboxylic acid, t-butyl ester;tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate #;F2199-0313;3-(Bromomethyl)-1H-indole-1-carboxylic acid tert-butyl ester;1H-Indole-1-carboxylic acid, 3-(bromomethyl)-, 1,1-dimethylethyl ester

Chemical Property of tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate

Chemical Property:

• Vapor Pressure: 2.52E-06mmHg at 25°C
• Melting Point: 106 °C
• Refractive Index: 1.569
• Boiling Point: 391.1 °C at 760 mmHg
• Flash Point: 190.3 °C
• PSA: 31.23000
• Density: 1.34 g/cm³
• LogP: 4.31940
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 309.03644
• Heavy Atom Count: 18
• Complexity: 313

Purity/Quality:

97% ^*data from raw suppliers

3-(Bromomethyl)-1H-indole, N-Boc protected 97% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CBr
• Uses: tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate is used as a reactant in the preparation of α,α-dialkyl-α-amino acids via enantioselective alkylation of amino acid Schiff bases.

Technology Process of tert-Butyl 3-(bromomethyl)-1H-indole-1-carboxylate

There total 12 articles about tert-Butyl 3-(bromomethyl)-1H-indole-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: 99.0%

t-butyl 3-hydroxymethylindole-1-carboxylate (96551-22-3) → 1-(t-butyloxycarbonyl)-3-(bromomethyl)indole (96551-21-2)

Guidance literature:

With phosphorus tribromide; In 1,2-dimethoxyethane; at 0 - 20 ℃; for 6h;

DOI:10.1039/d0ob02031a

Reference yield: 95.0%

3-methyl-indole-1-carboxylic acid tert-butyl ester (89378-43-8) → 1-(t-butyloxycarbonyl)-3-(bromomethyl)indole (96551-21-2)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; for 2h; Heating;

DOI:10.1016/0040-4039(95)00478-U

Reference yield:

di-tert-butyl dicarbonate (24424-99-5) → 1-(t-butyloxycarbonyl)-3-(bromomethyl)indole (96551-21-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / DMAP / acetonitrile / Ambient temperature

2: 95 percent / NBS, AIBN / CCl₄ / Heating

With dmap; N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; acetonitrile;

DOI:10.1016/S0040-4039(98)01466-X

upstream raw materials:

t-butyl 3-hydroxymethylindole-1-carboxylate

3-methyl-indole-1-carboxylic acid tert-butyl ester

3-(bromomethyl)-1H-indole

di-tert-butyl dicarbonate

Downstream raw materials:

(2R,5S)-3-benzoyl-2-(tert-butyl)-4-(<1-(tert-butyloxycarbonyl)-1H-indol-3-yl>methyl)-4-methyl-5-oxazolidinon

α-methyl-DL-tryptophan

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