((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol

Base Information

• Chemical Name: ((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol
• CAS No.: 134575-07-8
• Molecular Formula: C13H17NO
• Molecular Weight: 203.284
• Hs Code.: 2914290090
• DSSTox Substance ID: DTXSID70468754,DTXSID201171038
• Nikkaji Number: J788.950J
• Wikidata: Q82296135
• Mol file: 134575-07-8.mol

Synonyms:134575-07-8;((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol;exo-3-Benzyl-3-azabicyclo[3.1.0]hexane-6-methanol;[(1S,5R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;[(1R,5S,6R)-3-BENZYL-3-AZABICYCLO[3.1.0]HEXAN-6-YL]METHANOL;rel-((1R,5S,6r)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol;1246025-66-0;MFCD16140332;SCHEMBL3335710;SCHEMBL5793338;SCHEMBL15477204;DTXSID70468754;DTXSID201171038;AKOS005072221;AKOS025311343;CE-0223;SB10461;AM805994;AM20020415;CS-0053837;CS-0137453;W-205441;Z1509474260;[(1R,5S)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;((1R,5S,6s)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol;(1|A,5|A,6|A)-3-(Phenylmethyl)-3-azabicyclo[3.1.0]hexane-6-methanol;(1alpha,5alpha,6beta)-3-(Phenylmethyl)-3-azabicyclo[3.1.0]hexane-6-methanol;[(1S,5R)-3-BENZYL-3-AZABICYCLO[3.1.0]HEXAN-6-YL]METHANOL[134575-07-8]

Chemical Property of ((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol

Chemical Property:

• Boiling Point: 312.3±15.0 °C(Predicted)
• PKA: 14.94±0.10(Predicted)
• PSA: 23.47000
• Density: 1.158±0.06 g/cm3(Predicted)
• LogP: 1.29460
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 203.131014166
• Heavy Atom Count: 15
• Complexity: 213

Purity/Quality:

99%, ^*data from raw suppliers

(1R,5S,6R)-3-Aza-3-benzyl-6-(hydroxymethyl)bicyclo[3.1.0]hexane 95.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C2CO)CN1CC3=CC=CC=C3
• Isomeric SMILES: C1[C@@H]2[C@@H](C2CO)CN1CC3=CC=CC=C3

Technology Process of ((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol

There total 8 articles about ((1R,5S,6R)-3-Benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol 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:

3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylic acid ethyl ester (146726-13-8,846024-42-8) + ammonium chloride → (1α,5α,6α)-6-hydroxymethyl-3-benzyl-3-aza-bicyclo[3.1.0]hexane (134575-07-8)

Guidance literature:

In tetrahydrofuran;

Reference yield:

ethyl (1α,5α,6α)-3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylate (134575-06-7,846024-42-8) → (1α,5α,6α)-6-hydroxymethyl-3-benzyl-3-aza-bicyclo[3.1.0]hexane (134575-07-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 48h; Heating;

DOI:10.1016/j.bmcl.2004.03.070

Reference yield:

1-benzyl-1H-pyrrole-2,5-dione (1631-26-1) → (1α,5α,6α)-6-hydroxymethyl-3-benzyl-3-aza-bicyclo[3.1.0]hexane (134575-07-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: diethyl ether / 23 h / 20 °C

1.2: 2 h / 185 °C

2.1: LiAlH₄ / tetrahydrofuran / 48 h / Heating

With lithium aluminium tetrahydride; In tetrahydrofuran; diethyl ether;

DOI:10.1016/j.bmcl.2004.03.070

upstream raw materials:

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

1-benzyl-1H-pyrrole-2,5-dione

3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione-6-carboxylic acid ethyl ester

(1R,5S,6s)-2,4-dioxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid

Downstream raw materials:

C₁₈H₂₄ClFN₂O₂

C₂₃H₂₈ClFN₄O₃

1-methyl-1H-imidazole-4-carboxylic acid (3-aza-bicyclo[3.1.0]hex-6-ylmethyl)-(3-chloro-4-fluoro-benzyl)-amide

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

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