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

Base Information

• Chemical Name: tert-Butyl 3-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
• CAS No.: 104668-15-7
• Molecular Formula: C15H19 N O3
• Molecular Weight: 261.321
• European Community (EC) Number: 872-878-0
• DSSTox Substance ID: DTXSID00479797
• Mol file: 104668-15-7.mol

Synonyms:104668-15-7;tert-Butyl 3-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylate;3-FORMYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER;TERT-BUTYL 3-FORMYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLATE;tert-butyl 3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;3-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylicacidtert-butylester;RQBSVZLMTABKNG-UHFFFAOYSA-N;(S)-2-Boc-3-formyl-1,2,3,4-tetrahydroisoquinoline;2-Boc-3-formyl-1,2,3,4-tetrahydroisoquinoline;SCHEMBL894532;SCHEMBL15334651;DTXSID00479797;(R)-3-FORMYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER;tert-Butyl3-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylate;MFCD06738673;AKOS016009623;AB27615;AB27618;AB27622;AS-47216;CS-0216170;FT-0714286;F12701;EN300-3566923;A801033;Z1505712176;(S)-3-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylicacidtert-butylester

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

Chemical Property:

• Boiling Point: 382.2±42.0 °C(Predicted)
• PKA: -3.10±0.40(Predicted)
• PSA: 46.61000
• Density: 1.182±0.06 g/cm3(Predicted)
• LogP: 2.48520
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 261.13649347
• Heavy Atom Count: 19
• Complexity: 348

Purity/Quality:

97% ^*data from raw suppliers

3-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylicacidtert-butylester 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C=O

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

There total 9 articles about tert-Butyl 3-formyl-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: 98.0%

N-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (151838-62-9) → N-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3(S)-carbaldehyde (104668-15-7)

Guidance literature:

With borane; In tetrahydrofuran;

DOI:10.1016/0040-4039(96)01567-5

Reference yield: 90.0%

N-tert-butyloxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-methanol (243858-66-4) → N-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3(S)-carbaldehyde (104668-15-7)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at -78 - 0 ℃; for 0.833333h;

DOI:10.1021/ol990750h

Reference yield: 77.0%

(±)-1,1-dimethylethyl 3,4-dihydro-3-(N-methoxy-N-methylcarbamoyl)isoquinoline-2(1H)-carboxylate (151838-63-0) → N-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3(S)-carbaldehyde (104668-15-7)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 1h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c01475

upstream raw materials:

(±)-1,1-dimethylethyl 3,4-dihydro-3-(N-methoxy-N-methylcarbamoyl)isoquinoline-2(1H)-carboxylate

N-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

N-tert-butyloxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-methanol

di-tert-butyl dicarbonate

Downstream raw materials:

C₃₇H₄₅F₂N₃O₄

C₄₄H₅₁F₂N₃O₄

C₄₀H₄₃F₂N₅O₄

C₄₆H₅₄F₂N₄O₅

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