3-BOC-3-METHYLAMINOAZATIDINE CAS#: 577777-20-9; 凯望编码 (ChemWhat Code): 60569

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名3-BOC-3-METHYLAMINOAZATIDINE
IUPAC Nametert-butyl N-(azetidin-3-yl)-N-methylcarbamate
分子结构Structure of 3-Boc-3-methylaminoazatidine CAS 577777-20-9
CAS编号 577777-20-9
MDL NumberMFCD08752583
别名azetidin-3-yl-N-methylcarbamic acid tert-butyl ester, azetidin-3-ylmethylcarbamic acid tert-butyl ester, tert-butyl N-(azetidin-3-yl)-N-methylcarbamate, tert-butyl azetidin-3-yl(methyl)carbamate, 3-Boc-3-methylaminoazetidine, 3-(N-Boc-N-methylamino)-azetidine, 3-Boc-3-methylaminoazatidine;CAS Number: 577777-20-9;CAS NO.:577777-20-9
分子式C9H18N2O2
分子量186.25
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-7-4-10-5-7/h7,10H,4-6H2,1-3H3,(H,11,12)
InChI KeyMOLUHRBHXXGWDP-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)OC(=O)NCC1CNC1
Patent Information
Patent IDTitlePublication Date
WO2019/76974SYNTHESIS OF 4-AMINOPYRIMIDINE COMPOUNDS2019
US2014/315888NOVEL HETEROCYCLIC DERIVATIVES AND THEIR USES2014
WO2005/542392-AMINOPYRIMIDINE DERIVATIVES2005

Physical Data

AppearanceOff-white to white powder
SolubilitySoluble in water. (5 g/100ml)
Boiling Point247.9±29.0 °C(Predicted)

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)Signals, ppm
1Hd(4)-methanol3001H NMR (300 MHz, CD3OD)δ: 1.44 (s, 9H), 2.88 (s, 3H), 3.56 (m, 2H), 3.71 (m, 2H), 4.75 (m, 1 H).
31Pd(4)-methanol3001H NMR (300 MHz, CD3OD) δ: 1.44 (s, 9H), 2.88 (s, 3H), 3.56 (m, 2H), 3.71 (m, 2H), 4.75 (m, 1 H).
1Hchloroform-d13001H NMR (300 MHz, CDCl3): δ 3.77 (t, J=6 Hz, 2H), 3.62 (t, J=6 Hz, 2H), 3.55 (m, 1H), 2.87 (s, 3H), 1.45 (s, 9H)3.77, 3.62, 3.55, 2.87, 1.45
1Hchloroform-d11NMR (CDCI3): δ 1.45 (s, 9H), 2.87 (s, 3H), 3.62 (t, J = 6 Hz, 2H), 3.55 (m, 1 H), 3.77 (t, J = 6 Hz, 2H).
1Hchloroform-d14001R NMR (CDCl3) δ 1.45 (s, 9H), 2.9 (s, 3H), 3.65 (br, 2H), 3.75 (m, 2H), 4.6-5.0 (br, IH).
3-BOC-3-METHYLAMINOAZATIDINE CAS#: 577777-20-9 HNMRHNMR of 3-Boc-3-methylaminoazatidine CAS 577777-20-9
Description (Mass Spectrometry)Comment (Mass Spectrometry)Peak
DCI (Desorption chemical ionization)Molecular peak 187 m/z
DCI (Desorption chemical ionization)Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-BOC-3-METHYLAMINOAZATIDINE CAS 577777-20-9
Route of Synthesis (ROS) of 3-BOC-3-METHYLAMINOAZATIDINE CAS 577777-20-9
ConditionsYield
With hydrogen; palladium 10% on activated carbon In methanol at 20℃; under 3040.2 Torr;

Experimental Procedure
2-2.3
3) tert-butyl [1-(2-amino-6-chloropyrimidin-4-yl) azetidin-3-yl] methylcarbamate To a solution of tert-butyl [1- (diphenylmethyl) azetidin-3-yl] methylcarbamate (0.454 g) in MeOH (5 ml) was added 10% Pd/C (wet, H20 50.9%, 0.100 g), and the mixture was stirred under H2 atmosphere (4 atm) at room temperature overnight. The mixture was filtered through Celite pad, and the filtrate was concentrated in vacuo. The residue was dissolved in EtOH (2.0 ml), and N, N diisopropylethylamine (0.337 ml) and 2-amino-4,6- dichloropyrimidine (0.211 g) were added. The mixture was refluxed for 3 hours, cooled to room temperature, and the resulting solid was collected by filtration to give tert-butyl [1- (2-amino-6-chloropyrimidin-4-yl) azetidin-3-yl] methylcarbamate (0.231 g, 57% yield) as a solid. 1H NMR (500 MHz, CDC13) (51. 47 (s, 9H), 2.92 (s, 3H), 4.00-4. 08 (m, 2H), 4.21 (t, J= 8.8 Hz, 2H), 4.86 (s, 2H), 5.0 (br, 1H), 5.66 (s, 1H).
With hydrogen; palladium 10% on activated carbon In methanol; water; ethyl acetate for 18h;

Experimental Procedure
6.b
(b) Title compoundA solution of the compound obtained above (6.18 g, 17.53 mmol) in 60 ml_ of MeOH and 15 ml_ of AcOEt was purged with argon. Pd/C (10%, 50% in water) (929 mg) was added and then, the solution was purged again with argon and stirred under H2 atmosphere for 18 hours. The reaction was filtered through Celite and the filtrate was washed with AcOEt and MeOH. The solvent was evaporated to dryness to afford 5.66 g of a mixture of the title compound together with one equivalent of diphenylmethane, which was further used as obtained.1H NMR (300 MHz, CD3O3) δ: 1.44 (s, 9H), 2.88 (s, 3H), 3.56 (m, 2H), 3.71 (m, 2H), 4.75 (m, 1 H).
With hydrogen; palladium 10% on activated carbon In methanol; water; ethyl acetate for 18h;

Experimental Procedure
2.b
A solution of the compound obtained above (6.18 g, 17.53 mmol) in 60 mL of MeOH and 15 mL of EtOAc was purged with argon. Then Pd/C (10%, 50% in water) (929 mg) was added and the solution was purged again with argon and was stirred under H2 atmosphere for 18 hours. The reaction was filtered through CeI ite and the filtrate was washed with EtOAc and MeOH. The solvent was concentrated to dryness, to afford 5.66 g of a mixture of the title compound together with one equivalent of diphenylmethane, which was further used as obtained. 1H NMR (300 MHz, CD3OD) δ: 1.44 (s, 9H), 2.88 (s, 3H), 3.56 (m, 2H), 3.71 (m, 2H), 4.75 (m, 1 H).

Safety and Hazards

Precautionary Statement Codesplease visit ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationUnder the room temperature and away from light
StorageUnder the room temperature and away from light
Market PriceUSD
Use Pattern
3-BOC-3-METHYLAMINOAZATIDINE 577777-20-9 Used as pharmaceutical intermediates.

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