| Identification | Back Directory | [Name]
7-Boc-3-oxa-7,9-diazabicyclo[3.3.1]nonane | [CAS]
864448-41-9 | [Synonyms]
7-Boc-3-oxa-7,9-diazabicyclo[3.3.1]nonane
tert-Butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
7-Boc-3-oxa-7,9-diazabicyclo[3.3.1]nonane ISO 9001：2015 REACH
3-Oxa-7,9-diaza-bicyclo3.3.1none-7-carboxylic acid tert-butyl ester
3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester
3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid, 1,1-dimethylethyl ester | [Molecular Formula]
C11H20N2O3 | [MDL Number]
MFCD17016706 | [MOL File]
864448-41-9.mol | [Molecular Weight]
228.288 |
| Chemical Properties | Back Directory | [Boiling point ]
324.9±42.0 °C(Predicted) | [density ]
1.108±0.06 g/cm3(Predicted) | [storage temp. ]
under inert gas (nitrogen or Argon) at 2–8 °C | [pka]
7.70±0.20(Predicted) | [Appearance]
White to off-white Solid | [InChI]
InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-8-6-15-7-9(5-13)12-8/h8-9,12H,4-7H2,1-3H3 | [InChIKey]
SYYVJJWPPNEPGD-UHFFFAOYSA-N | [SMILES]
C12NC(CN(C(OC(C)(C)C)=O)C1)COC2 |
| Hazard Information | Back Directory | [Uses]
tert-Butyl 3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is a building block for the preparation of other biologically active small molecules | [Synthesis]
Tert-butyl 9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (100 mg, 0.3 mmol) was used as a starting material, which was dissolved in ethanol (150 mL) and 10% Pd/C (250 mg) was added. The hydrogenation reaction was carried out at room temperature and 1 atmospheric pressure for 1 hour. Upon completion of the reaction, the catalyst was removed by filtration and the filtrate was concentrated under reduced pressure. The resulting residue was purified by column chromatography (eluent: TBME/MeOH/NH3, 95/5/0.5 to 90/10/2) to afford tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate as colorless crystals (53 mg, 74% yield).1H-NMR (400 MHz, DMSO-d6) δ (ppm) : 1.38 (s, 9H), 2.64 (bd, 1H), 3.03 (bd, 1H), 3.17 (bd, 1H), 3.71 (m, 4H), 3.92 (d, 1H), 3.99 (d, 1H), 6.67 (bs, 0.5H), 7.27 (bs, 0.5H).MS (m/z) ES+: 229.1 (MH+, 100). | [References]
[1] Patent: WO2005/103054, 2005, A2. Location in patent: Page/Page column 142 |
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