tert-Butyl N-(6-isothiocyanatohexyl)carbamate

Base Information

• Chemical Name: tert-Butyl N-(6-isothiocyanatohexyl)carbamate
• CAS No.: 347890-44-2
• Molecular Formula: C12H22 N2 O2 S
• Molecular Weight: 258.385
• Hs Code.: 2930909090
• European Community (EC) Number: 693-447-1
• DSSTox Substance ID: DTXSID60401236
• Mol file: 347890-44-2.mol

Synonyms:tert-Butyl N-(6-isothiocyanatohexyl)carbamate;347890-44-2;Boc-6-isothiocyanatohexylamine;DTXSID60401236

Chemical Property of tert-Butyl N-(6-isothiocyanatohexyl)carbamate

Chemical Property:

• Refractive Index: n20/D 1.499
• PSA: 86.27000
• Density: 1.037 g/mL at 20 °C(lit.)
• LogP: 3.37870
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 258.14019912
• Heavy Atom Count: 17
• Complexity: 268

Purity/Quality:

97% ^*data from raw suppliers

N-BOC-6-ISOTHIOCYANATOHEXYLAMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 42
• Safety Statements: 23-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCCCCCCN=C=S

Technology Process of tert-Butyl N-(6-isothiocyanatohexyl)carbamate

There total 1 articles about tert-Butyl N-(6-isothiocyanatohexyl)carbamate 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: 72.0%

thiophosgene (463-71-8) + tert-butyl N-(6-aminohexyl)carbamate (51857-17-1) → 6-tert-butoxycarbonylaminohexyl isothiocyanate (347890-44-2)

Guidance literature:

With sodium hydrogencarbonate; In water;

DOI:10.1016/j.tet.2016.07.061

Reference yield: 76.0%

5′-O-trityl-2,2′-anhydro-β-D-uridine (3249-94-3) + 6-tert-butoxycarbonylaminohexyl isothiocyanate (347890-44-2) → t-butyl 6-((3aR,4R,6R,6aS)-4-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-thioxo-6-(trityloxymethyl)tetrahydrofuro[3,4-d]oxazol-3(2H)-yl)hexylcarbamate

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 20 ℃; Inert atmosphere;

DOI:10.1016/j.tet.2016.07.061

Reference yield:

6-tert-butoxycarbonylaminohexyl isothiocyanate (347890-44-2) + benzamidine monohydrochloride (1670-14-0) → C19H30N4O2S

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2008.03.030

upstream raw materials:

thiophosgene

tert-butyl N-(6-aminohexyl)carbamate

Downstream raw materials:

2-(4-(tert-butyldimethylsilyloxy)-3-methoxyphenyl)-N-(6-(3-hydroxy-3-methylthioureido)hexyl)acetamide

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