(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine

Base Information

• Chemical Name: (4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine
• CAS No.: 209401-69-4
• Molecular Formula: C6H12N2O
• Molecular Weight: 128.17228
• DSSTox Substance ID: DTXSID30567792
• Wikidata: Q82453808
• Mol file: 209401-69-4.mol

Synonyms:(4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine;209401-69-4;(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;SCHEMBL6213747;DTXSID30567792;UMIZTIYZNFUATK-WDSKDSINSA-N;CS-0056802;(1S,6S)-2-oxa-5,8-diazabicyclo[4.3.0]nonane;(1S,6S)-2-oxa-5,8-diazabicyclo[4.3.0] nonane

Chemical Property of (4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine

Chemical Property:

• Boiling Point: 228.7±25.0 °C(Predicted)
• PKA: 9.58±0.20(Predicted)
• PSA: 33.29000
• Density: 1.035±0.06 g/cm3(Predicted)
• LogP: -0.39580
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 128.094963011
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

97% ^*data from raw suppliers

(4AS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2CNCC2N1
• Isomeric SMILES: C1CO[C@H]2CNC[C@@H]2N1

Technology Process of (4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine

There total 2 articles about (4aS,7aS)-octahydropyrrolo[3,4-b][1,4]oxazine 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:

1R,6S-5-benzyl-2-oxa-5,8-diazabicyclo[4.3.0]nonane (151434-64-9) → base 1S,6S-2-oxa-5,8-diazabicyclo[4.3.0]nonane (209401-69-4)

Guidance literature:

Reference yield:

→ base 1S,6S-2-oxa-5,8-diazabicyclo[4.3.0]nonane (209401-69-4)

Guidance literature:

Reference yield:

ethyl 8-cyano-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinoline-carboxylate (195532-54-8) + base 1S,6S-2-oxa-5,8-diazabicyclo[4.3.0]nonane (209401-69-4) → finafloxacin hydrochloride (209342-41-6)

Guidance literature:

With lithium hydroxide monohydrate; triethylamine; In tetrahydrofuran; water; acetonitrile;

upstream raw materials:

1R,6S-5-benzyl-2-oxa-5,8-diazabicyclo[4.3.0]nonane

Downstream raw materials:

finafloxacin hydrochloride