tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate

Base Information

• Chemical Name: tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate
• CAS No.: 186390-79-4
• Molecular Formula: C14H18N2O4
• Molecular Weight: 245.30118
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID00573269
• Wikidata: Q82461911
• Mol file: 186390-79-4.mol

Synonyms:186390-79-4;tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate;tert-butyl 6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate;2-BOC-6-NITRO-1,2,3,4-TETRAHYDROISOQUINOLINE;2-Boc-6-Nitro-3,4-Dihydro-1H-Isoquinoline;SCHEMBL6499027;DTXSID00573269;AKMALXRXYAFPLL-UHFFFAOYSA-N;CS-M0950;MFCD09864789;6-nitro-3,4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester;AKOS015901872;CS-15529;tert-butyl 6-nitro-3,4-dihydro-2(1H)-isoquinolinecarboxylate;6-nitro-3,4-dihydro-1H-isoquinoline2-carboxylic acid tert-butyl ester

Chemical Property of tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate

Chemical Property:

• Boiling Point: 400.0±45.0 °C(Predicted)
• PKA: -1.69±0.20(Predicted)
• PSA: 75.36000
• Density: 1.229±0.06 g/cm3(Predicted)
• LogP: 3.34910
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 278.12665706
• Heavy Atom Count: 20
• Complexity: 386

Purity/Quality:

97% ^*data from raw suppliers

6-NITRO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER 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)N1CCC2=C(C1)C=CC(=C2)[N+](=O)[O-]

Technology Process of tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate

There total 8 articles about tert-Butyl 6-nitro-3,4-dihydroisoquinoline-2(1H)-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: 96.0%

di-tert-butyl dicarbonate (24424-99-5) + 6-nitro-1,2,3,4-tetrahydro-isoquinoline (186390-77-2) → 6-Nitro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester (186390-79-4)

Guidance literature:

With sodium hydroxide; In water; at 5 - 20 ℃;

Reference yield: 92.0%

di-tert-butyl dicarbonate (24424-99-5) + sodium hydrogencarbonate (144-55-8) + 6-nitro-1,2,3,4-tetrahydro-isoquinoline (186390-77-2) → 6-Nitro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester (186390-79-4)

Guidance literature:

In dichloromethane; triethylamine;

Reference yield: 42.0%

potassium (2-(tert-butoxycarbonylamino)ethyl) trifluoroborate salt + 2-bromo-4-nitro-benzaldehyde (5274-71-5) → 6-Nitro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester (186390-79-4)

Guidance literature:

potassium (2-(tert-butoxycarbonylamino)ethyl) trifluoroborate salt; 2-bromo-4-nitrobenzaldehyde:; With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In water; toluene; at 80 ℃; for 16h; Sealed tube; Inert atmosphere;

With triethylsilane; boron trifluoride diethyl etherate; In dichloromethane; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.joc.1c02302

upstream raw materials:

di-tert-butyl dicarbonate

sodium hydrogencarbonate

6-nitro-1,2,3,4-tetrahydro-isoquinoline

6-nitro-1,2,3,4-tetrahydroquinoline

Downstream raw materials:

tert-butyl 6-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

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