(1R,6S)-7-Azabicyclo[4.2.0]octane-8-one

Base Information

• Chemical Name: (1R,6S)-7-Azabicyclo[4.2.0]octane-8-one
• CAS No.: 34102-49-3
• Molecular Formula: C7H11NO
• Molecular Weight: 125.1683
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID00955647
• Nikkaji Number: J1.168.528E
• Mol file: 34102-49-3.mol

Synonyms:cis-7-azabicyclo[4.2.0]octan-8-one;SCHEMBL10646751;DTXSID00955647;SQHJLZVUXVHXKC-RITPCOANSA-N;7-Azabicyclo[4.2.0]oct-7-en-8-ol;(1R,6S)-7-Azabicyclo[4.2.0]octane-8-one;(+/-)-(1R,6S)-7-azabicyclo[4.2.0]octan-8-one

Chemical Property of (1R,6S)-7-Azabicyclo[4.2.0]octane-8-one

Chemical Property:

• Vapor Pressure: 0.00135mmHg at 25°C
• Melting Point: 48-50 °C
• Refractive Index: 1.4693 (estimate)
• Boiling Point: 297.4°Cat760mmHg
• PKA: 15.69±0.20(Predicted)
• Flash Point: 167.9°C
• PSA: 29.10000
• Density: 1.083g/cm³
• LogP: 1.00380
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 125.084063974
• Heavy Atom Count: 9
• Complexity: 144

Purity/Quality:

97% ^*data from raw suppliers

7-Azabicyclo[4.2.0]octan-8-one 95+% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2C(C1)C(=O)N2
• Isomeric SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N2

Technology Process of (1R,6S)-7-Azabicyclo[4.2.0]octane-8-one

There total 7 articles about (1R,6S)-7-Azabicyclo[4.2.0]octane-8-one 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: 43.0%

isocyanate de chlorosulfonyle (1189-71-5) + cyclohexene (110-83-8) → 7-azabicyclo<4.2.0>octan-8-one (34102-49-3)

Guidance literature:

at 0 - 25 ℃;

DOI:10.1055/s-2004-831224

Reference yield: 40.0%

isocyanate de chlorosulfonyle (1189-71-5) + cyclohexene (110-83-8) → cis-2-aza-3-oxobicyclo<4.2.0>octane (22031-53-4,34102-49-3,150781-24-1)

Guidance literature:

at 40 ℃; for 48h; pH=7; Cooling with ice;

DOI:10.1021/ja408634a

Reference yield:

(1S,6R)-8-Oxo-7-aza-bicyclo[4.2.0]octane-7-sulfonyl chloride → cis-2-aza-3-oxobicyclo<4.2.0>octane (22031-53-4,34102-49-3,150781-24-1)

Guidance literature:

With sodium sulfite;

DOI:10.1016/S0960-894X(00)00475-3

upstream raw materials:

isocyanate de chlorosulfonyle

cyclohexane

cyclohexene

2-(triphenylmethylthio)ethanoic acid

Downstream raw materials:

(1RS,2SR)-2-aminocyclohexanecarboxylic acid

(1R,2S)-methyl 2-aminocyclohexanecarboxylate

cis-2-hydroxymethylcyclohexylamine

(±)-cis-2-aminocyclohexane-1-carboxylic acid hydrochloride