Tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-YL]methyl]carbamate

Base Information

• Chemical Name: Tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-YL]methyl]carbamate
• CAS No.: 134575-12-5
• Molecular Formula: C11H20N2O2
• Molecular Weight: 212.292
• European Community (EC) Number: 832-971-9
• DSSTox Substance ID: DTXSID70577254
• Wikidata: Q82467210
• Mol file: 134575-12-5.mol

Synonyms:134575-12-5;EXO-6-(BOC-AMINOMETHYL)-3-AZABICYCLO[3.1.0]HEXANE;exo-tert-Butyl (3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate;TERT-BUTYL N-[[(1S,5R)-3-AZABICYCLO[3.1.0]HEXAN-6-YL]METHYL]CARBAMATE;Tert-butyl N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate;Carbamic acid, (3-azabicyclo[3.1.0]hex-6-ylmethyl)-, 1,1-dimethylethyl ester,;tert-butyl (((1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-yl)methyl)carbamate;tert-butyl N-{[exo-3-azabicyclo[3.1.0]hexan-6-yl]methyl}carbamate;MFCD14581078;SCHEMBL9181095;SCHEMBL25222143;DTXSID70577254;AKOS015949404;AKOS025311345;DS-8967;AM805913;CS-0037894;EN300-1074346;A927833;W-205442;exo-tert-Butyl(3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate;tert-butyl ((1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate;tert-Butyl {[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}carbamate;[(1S,5R)-1-(3-AZA-BICYCLO[3.1.0]HEX-6-YL)METHYL]-CARBAMIC ACID TERT-BUTYL ESTER;tert-butyl N-{[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}carbamate

Chemical Property of Tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-YL]methyl]carbamate

Chemical Property:

• Boiling Point: 321.9±15.0 °C(Predicted)
• PKA: 12.72±0.46(Predicted)
• PSA: 50.36000
• Density: 1.064±0.06 g/cm3(Predicted)
• LogP: 1.69620
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 212.152477885
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

99%, ^*data from raw suppliers

exo-6-(boc-Aminomethyl)-3-azabicyclo[3.1.0]hexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCC1C2C1CNC2
• Isomeric SMILES: CC(C)(C)OC(=O)NCC1[C@H]2[C@@H]1CNC2

Technology Process of Tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-YL]methyl]carbamate

There total 7 articles about Tert-butyl N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-YL]methyl]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: 89.0%

→ (1α,5α,6α)-6-(tert-butoxycarbonyl)aminomethylene-3-azabicyclo[3.1.0]hexane (134575-12-5)

Guidance literature:

Reference yield:

((1R,5S,6S)-3-Benzyl-3-aza-bicyclo[3.1.0]hex-6-ylmethyl)-carbamic acid tert-butyl ester (134575-11-4) → (1α,5α,6α)-6-(tert-butoxycarbonyl)aminomethylene-3-azabicyclo[3.1.0]hexane (134575-12-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2004.03.070

Reference yield:

[1α,5α,6α]-3-Benzyl-3-azabicyclo[3.1.0]hexane-6-carboxaldehyde (134575-08-9) → (1α,5α,6α)-6-(tert-butoxycarbonyl)aminomethylene-3-azabicyclo[3.1.0]hexane (134575-12-5)

Guidance literature:

Multi-step reaction with 4 steps

1: CH₃COONa; HONH₂*HCl / ethanol / 16 h / 20 °C

2: LiAlH₄ / tetrahydrofuran / 15 h / Heating

3: NEt₃ / dioxane; H₂O / 4 h / 20 °C

4: H₂ / Pd/C / ethanol / 1 h / 20 °C

With lithium aluminium tetrahydride; hydroxylamine hydrochloride; hydrogen; sodium acetate; triethylamine; palladium on activated charcoal; In tetrahydrofuran; 1,4-dioxane; ethanol; water;

DOI:10.1016/j.bmcl.2004.03.070

upstream raw materials:

((1R,5S,6S)-3-Benzyl-3-aza-bicyclo[3.1.0]hex-6-ylmethyl)-carbamic acid tert-butyl ester

[1α,5α,6α]-3-Benzyl-3-azabicyclo[3.1.0]hexane-6-carboxaldehyde

(1α,5α,6α)-6-hydroxymethyl-3-benzyl-3-aza-bicyclo[3.1.0]hexane

[1α,5α,6α]-6-Aminomethyl-3-benzyl-3-azabicyclo[3.1.0]hexane

Downstream raw materials:

1-(2,4-difluorophenyl)-7-[(1α,5α,6α)-6-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-3-azabicyclo[3.1.0]hex-3-yl]-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid

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