ChemicalBook--->CAS DataBase List--->1153949-11-1

1153949-11-1

1153949-11-1 Structure

1153949-11-1 Structure
IdentificationBack Directory
[Name]

1-Boc-3-(cyanomethylene)azetidine
[CAS]

1153949-11-1
[Synonyms]

Baricitinib-013
Baricitinib Impurity 10
tert-Butyl 3-(cyanomethylene)
1-Boc-3-(cyanomethylene)azetidine
P-Hydroxy phenyl butanone (Raspberry ketone)
benzyl 3-(cyanomethylene)azetidine-1-carboxylate
1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine
tert-butyl 3-(cyanoMethylene)azetidine-1-carboxylate
tert-butyl 3-(cyanoMethylidene)azetidine-1-carboxylate
1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine
3-Cyanomethylene-azetidine-1-carboxylic acid tert-butyl ester
3-(Cyanomethylene)-1-azetidinecarboxylic acid tert-butyl ester
1-Azetidinecarboxylic acid, 3-(cyanomethylene)-, 1,1-dimethylethyl ester
[EINECS(EC#)]

606-276-4
[Molecular Formula]

C10H14N2O2
[MDL Number]

MFCD12761241
[MOL File]

1153949-11-1.mol
[Molecular Weight]

194.23
Chemical PropertiesBack Directory
[Boiling point ]

309.7±35.0 °C(Predicted)
[density ]

1.215
[storage temp. ]

Inert atmosphere,2-8°C
[form ]

powder to crystal
[pka]

-1.88±0.20(Predicted)
[color ]

White to Orange to Green
[InChI]

InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h4H,6-7H2,1-3H3
[InChIKey]

BESFCRTTXQYNBW-UHFFFAOYSA-N
[SMILES]

N1(C(OC(C)(C)C)=O)C/C(=C\C#N)/C1
Questions And AnswerBack Directory
[Uses]

1-(tert-Butoxycarbonyl)-3-(cyanomethylene)azetidine is used in the synthesis of baricitinib via Horner-Emmons reaction of tert-butyl-oxoazetidine-carboxylate followed by sulfonamidation, nucleophilic addition. and subsequent Suzuki-coupling reaction.
Safety DataBack Directory
[Symbol(GHS) ]

Skull and Crossbones (GHS06)
GHS06
[Signal word ]

Danger
[Hazard statements ]

H301+H311+H331-H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
[RIDADR ]

UN 3439 6.1/PG III
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

2933998090
Hazard InformationBack Directory
[Description]

1-Boc-3-(cyanomethylene)azacyclobutane is an important pharmaceutical intermediate and a multifunctional structural unit, primarily used as a key intermediate in the synthesis of baricitinib, a JAK inhibitor used to treat rheumatoid arthritis and alopecia areata. The synthesis of baricitinib typically involves the Horner-Emmons reaction of this intermediate.
[Synthesis]

1-Boc-3-azetidinone

398489-26-4

cyanomethyl diethyl phosphate

50586-62-4

1-Boc-3-(cyanomethylene)azetidine

1153949-11-1

Under nitrogen protection, 24.8 g of cyanomethyl diethyl phosphate and 300 mL of anhydrous tetrahydrofuran were added to a 1000 mL four-necked flask. The reaction mixture was cooled to -15 to -10 °C under nitrogen protection and 128.5 mL of 1.0 M potassium tert-butanolate in tetrahydrofuran solution was slowly added while controlling the temperature below -5 °C. After addition, the reaction continued to be stirred at -10 to -5 °C for 3 hours. Subsequently, keeping the temperature below -5 °C, a tetrahydrofuran solution of 1-Boc-3-azetidinone was added slowly and dropwise (20.0 g 1-Boc-3-azetidinone dissolved in 67 mL of tetrahydrofuran). After dropwise addition, the reaction temperature was maintained at -10 to -5°C with continued stirring for 2 hours. Next, the reaction mixture was slowly warmed to 25 to 30 °C and stirred at this temperature for 16 hours. Upon completion of the reaction, the layers were separated by slowly adding 300 mL of 12.5% aqueous sodium chloride solution. The aqueous phase was extracted with 300 mL of ethyl acetate. The organic phases were combined and washed with 200 mL of brine. A final 20.65 g white solid product tert-butyl 3-(cyanomethylene)azetidine-1-carboxylate was obtained in 91% yield.

[References]

[1] Patent: CN108752254, 2018, A. Location in patent: Paragraph 0097-0099
[2] Patent: WO2013/36611, 2013, A1. Location in patent: Page/Page column 28; 29
[3] Patent: US2016/333015, 2016, A1. Location in patent: Paragraph 0055; 0056; 0081; 0082; 0105; 0106; 0134; 0135
Spectrum DetailBack Directory
[Spectrum Detail]

1-Boc-3-(cyanomethylene)azetidine(1153949-11-1)1HNMR
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