Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Base Information

• Chemical Name: Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• CAS No.: 134575-14-7
• Molecular Formula: C14H17NO3
• Molecular Weight: 247.294
• DSSTox Substance ID: DTXSID90577256
• Nikkaji Number: J788.952F
• Wikidata: Q82467212
• Mol file: 134575-14-7.mol

Synonyms:134575-14-7;EXO-3-CBZ-3-AZABICYCLO[3.1.0]HEXANE-6-METHANOL;BENZYL (1R,5S)-6-(HYDROXYMETHYL)-3-AZABICYCLO[3.1.0]HEXANE-3-CARBOXYLATE;1251744-02-1;benzyl rel-(1R,5S,6s)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;exo-Benzyl 6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,5S,6R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1S,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;Rel-benzyl (1R,5S,6s)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;rel-Benzyl (1R,5S,6r)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;MFCD17214343;starbld0030824;SCHEMBL523714;SCHEMBL524749;SCHEMBL2278360;DTXSID90577256;AKOS015949405;AKOS025311346;AS-33651;PS-19682;CS-0049367;CS-0310269;D96999;EN300-7295418;A887877;W-205443;rel-(1R,5S,6r)-3-Cbz--6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane;rel-(1R,5S,6s)-3-Cbz--6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane;(1R,5S,6r)-benzyl 6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate;Benzylrel-(1r,5s,6s)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Chemical Property of Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Chemical Property:

• Boiling Point: 400.0±25.0 °C(Predicted)
• PKA: 14.94±0.10(Predicted)
• PSA: 49.77000
• Density: 1.265±0.06 g/cm3(Predicted)
• LogP: 1.43120
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.12084340
• Heavy Atom Count: 18
• Complexity: 302

Purity/Quality:

99%, ^*data from raw suppliers

Benzyl(1R,5S)-6-(Hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C2CO)CN1C(=O)OCC3=CC=CC=C3
• Isomeric SMILES: C1[C@@H]2[C@@H](C2CO)CN1C(=O)OCC3=CC=CC=C3

Technology Process of Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

There total 7 articles about Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-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%

benzyl chloroformate (501-53-1,94274-21-2) → benzyl (1α,5α,6α)-6-hydroxymethyl-3-azabicyclo[3.1.0]hexan-3-ylcarboxylate (134575-14-7)

Guidance literature:

With sodium hydrogencarbonate; In 1,4-dioxane; water;

Reference yield: 80.0%

3-benzyl 6-ethyl (1α,5α,6α)-3-azabicyclo[3.1.0]hexane-3,6-dicarboxylate (146726-10-5) → benzyl (1α,5α,6α)-6-hydroxymethyl-3-azabicyclo[3.1.0]hexan-3-ylcarboxylate (134575-14-7)

Guidance literature:

With borane-THF; In tetrahydrofuran; at 0 - 65 ℃; for 2h;

Reference yield:

(1α,5α,6α)-3-(benzyloxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (134575-15-8) → benzyl (1α,5α,6α)-6-hydroxymethyl-3-azabicyclo[3.1.0]hexan-3-ylcarboxylate (134575-14-7)

Guidance literature:

(1α,5α,6α)-3-(benzyloxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid; With 4-methyl-morpholine; In tetrahydrofuran; at -15 ℃;

With isobutyl chloroformate; In tetrahydrofuran; at -15 ℃; for 3h;

With sodium tetrahydroborate; water; In tetrahydrofuran; at 0 - 20 ℃; for 0.333333h;

upstream raw materials:

benzyl chloroformate

(1α,5α,6α)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane

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

ethyl (1α,5α,6α)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate

Downstream raw materials:

(1R,55,6r)-benzyl 6-formyl-3-azabicyclo^3.1.0hexane-3-carboxylate

benzyl (1α,5α,6α)-6-[(2-tetrahydropyranyl)oxy]methyl-3-azabicyclo [3.1.0]hexan-3-ylcarboxylate

(1α,5α,6α)-6-(tert-butyl-dimethyl-silanyloxymethyl)-3-aza-bicyclo[3.1.0]hexane-3-carboxylic acid benzyl ester

(1S,5R,6s)-benzyl 6-vinyl-3-azabicyclo^3.1.0hexane-3-carboxylate

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