(1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-one

Base Information

Chemical Name:(1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-one
CAS No.:566151-87-9
Molecular Formula:C7H11NO
Molecular Weight:125.17
Hs Code.:
DSSTox Substance ID:DTXSID30453303
Wikidata:Q82274420
Mol file:566151-87-9.mol

Synonyms:566151-87-9;(1S,5S,6S)-5-METHYL-2-AZABICYCLO[4.1.0]HEPTAN-3-ONE;DTXSID30453303;AKOS006376468

Suppliers and Price of (1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-one

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of (1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-one

Chemical Property:

Boiling Point:280.3±9.0 °C(Predicted)
PKA:16.66±0.40(Predicted)
PSA：32.59000
Density:1.063±0.06 g/cm3(Predicted)
LogP:0.80680
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:0
Exact Mass:125.084063974
Heavy Atom Count:9
Complexity:155

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1CC(=O)NC2C1C2
Isomeric SMILES:C[C@H]1CC(=O)N[C@@H]2[C@H]1C2

Technology Process of (1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-one

There total 14 articles about (1S,5S,6S)-5-Methyl-2-azabicyclo[4.1.0]heptan-3-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: 91.0%

: (DL)-(1R,5S,6S)-7,7-dibromo-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

: 566151-87-9,566151-72-2
(DL)-(1S,5S,6S)-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

Guidance literature:: With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 2h; Heating;
DOI:10.1016/S0223-5234(03)00017-5

Reference yield: 90.0%

: (dl)-(1S,5S,6R)-7,7-dibromo-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

: 566151-87-9,566151-72-2
(DL)-(1R,5S,6R)-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

Guidance literature:: With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 2h; Heating;
DOI:10.1016/S0223-5234(03)00017-5

Reference yield:

: 4166-53-4
3-methylglutaric anhydride

: 566151-87-9,566151-72-2
(DL)-(1R,5S,6R)-5-methyl-2-azabicyclo[4.1.0]heptan-3-one

Guidance literature:: Multi-step reaction with 7 steps

1: tetrahydrofuran / 0.5 h / 20 °C

2: 37 g / Ac₂O; Et₃N / 1 h / 80 °C

3: 95 percent / NaBH₄ / ethanol / 2 h / 20 °C

4: 60 percent / p-toluenesulfonic acid monohydrate / toluene / 1.5 h / 80 °C

5: 30 percent / aliquat-336; aq. NaOH / 22 h / 0 °C

6: 36 percent / anisole; BF₃*OEt₂ / 35 h / 100 °C

7: 90 percent / n-Bu₃SnH; azobisisobutyronitrile / benzene / 2 h / Heating

With sodium hydroxide; sodium tetrahydroborate; 2,2'-azobis(isobutyronitrile); boron trifluoride diethyl etherate; tri-n-butyl-tin hydride; acetic anhydride; Aliquat 336; toluene-4-sulfonic acid; methoxybenzene; triethylamine; In tetrahydrofuran; ethanol; toluene; benzene;
DOI:10.1016/S0223-5234(03)00017-5