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3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]is a complex chemical compound characterized by the presence of an azetidine ring, an acetonitrile group, and a tetramethyl-dioxaborolan-2-yl moiety. Its intricate structure and functional groups suggest potential applications in organic synthesis and medicinal chemistry research, making it a versatile and valuable molecule in scientific and industrial fields.

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  • 2-[1-(Ethanesulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acetonitrile;1919837-50-5

    Cas No: 1919837-50-5

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  • 2-[1-(ethanesulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

    Cas No: 1919837-50-5

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  • 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-

    Cas No: 1919837-50-5

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  • 1919837-50-5 Structure
  • Basic information

    1. Product Name: 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-
    2. Synonyms: 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-;1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-3-Azetidineacetonitrile;2-[1-(ethanesulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acetonitrile
    3. CAS NO:1919837-50-5
    4. Molecular Formula: C16H25BN4O4S
    5. Molecular Weight: 380.2701
    6. EINECS: -0
    7. Product Categories: N/A
    8. Mol File: 1919837-50-5.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 572.6±60.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.27±0.1 g/cm3(Predicted)
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. PKA: 2.63±0.19(Predicted)
    10. CAS DataBase Reference: 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-(CAS DataBase Reference)
    11. NIST Chemistry Reference: 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-(1919837-50-5)
    12. EPA Substance Registry System: 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-(1919837-50-5)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 1919837-50-5(Hazardous Substances Data)

1919837-50-5 Usage

Uses

Used in Organic Synthesis:
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]is used as a building block in organic synthesis for the creation of various complex organic molecules. Its unique structure and functional groups allow for versatile chemical reactions, facilitating the synthesis of a wide range of compounds.
Used in Medicinal Chemistry Research:
In the field of medicinal chemistry, 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]is used as a potential pharmacological agent. The presence of the ethylsulfonyl and pyrazol-1-yl groups indicates that this compound may exhibit biological activity, making it a promising candidate for the development of new drugs and therapeutic agents.
Used in Pharmaceutical Industry:
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]is utilized in the pharmaceutical industry as a key intermediate in the synthesis of various pharmaceutical compounds. Its unique structure and functional groups enable the development of novel drugs with improved therapeutic properties and reduced side effects.
Used in Chemical Research and Development:
3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]is employed in chemical research and development for the exploration of new chemical reactions and the discovery of innovative synthetic pathways. Its complex structure and functional groups provide a rich platform for studying the reactivity and selectivity of various chemical transformations, contributing to the advancement of chemical science.

Check Digit Verification of cas no

The CAS Registry Mumber 1919837-50-5 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,9,1,9,8,3 and 7 respectively; the second part has 2 digits, 5 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 1919837-50:
(9*1)+(8*9)+(7*1)+(6*9)+(5*8)+(4*3)+(3*7)+(2*5)+(1*0)=225
225 % 10 = 5
So 1919837-50-5 is a valid CAS Registry Number.

1919837-50-5Relevant articles and documents

PYRAZOLYL PYRROLO[2,3-B]PYRMIDINE-5-CARBOXYLATE ANALOGS AND METHODS OF MAKING THE SAME

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, (2019/05/18)

The present invention relates to new pyrrolopyridine compounds and compositions and their application as pharmaceuticals for the treatment of disease. Methods of inhibition of JAK1 and JAK3 kinase activity in a human or animal subject are also provided for the treatment diseases such as pruritus, alopecia, androgenetic alopecia, alopecia areata, vitiligo and psoriasis.

Novel synthetic method for baricitinib and intermediate thereof

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, (2017/08/18)

The invention discloses a novel intermediate compound 5 of baricitinib. The compound 5 has stable properties, which is favorable for separation and purification. The invention also discloses a preparation method for the compound 5 and two schemes for preparing baricitinib from the baricitinib. The two schemes are simple in operation, shortened in reaction steps, high in yield and product purity and suitable for enlarged production. The compound 5 has a structural formula as defined in the specification. In the formula, X represents halogen, e.g., chlorine, bromine or iodine.

Compounds used as JAK inhibitor, and use of compounds

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, (2017/08/27)

The invention provides compounds used as a JAK inhibitor, and a use of the compounds, and concretely provides compounds (represented by formula (I)) with JAK inhibition activity or a stereoisomer, a geometric isomer, a tautomer, a racemate, a nitrogen oxide, a hydrate, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof, and a medicinal composition including the compounds. The invention also discloses a use of the compounds or the medicinal composition thereof in the preparation of medicines used for treating autoimmune diseases or proliferative diseases.

Preparation method for Baricitinib intermediate

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Paragraph 0126; 0127; 0128, (2017/05/18)

The invention belongs to the field of pharmaceutical and chemical industry, and particularly relates to a preparation method for a Baricitinib intermediate. The preparation method is characterized in that a key intermediate 2-[1-ethyl sulfonyl-3-[4-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-parazole-1-ethyl] azacyclobutyl-3-yl) acetonitrile is prepared through reaction of a 4-parazole boride and 2-[1-(ethyl sulfonyl-3-azacyclobutaneylidene) acetonitrile, and nitrogen on a pyrazolone ring of 4- parazole boride does not need to be protected, so that a follow-up step of removing a corresponding a protective group is avoided, and therefore, the whole reaction route is short, raw materials are obtained easier, the production cost is low, and the preparation method is especially suitable for industrial production.

PROCESSES AND INTERMEDIATES FOR THE PREPARATION OF {1-(ETHYLSULFONYL)-3-[4-(7H-PYRROLO[2,3-d]PYRIMIDIN-4-YL)-1H-PYRAZOL-1-YL]AZETIDIN-3-YL}ACETONITRILE

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, (2017/01/02)

The present invention provides processes and intermediates for the preparation of {1-(ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3- yl}acetonitrile: (I)

An efficient synthesis of baricitinib

Xu, Jiaojiao,Cai, Jin,Chen, Junqing,Zong, Xi,Wu, Xuan,Ji, Min,Wang, Peng

, p. 205 - 208 (2016/05/11)

A highly efficient method for the synthesis of baricitinib was developed. The starting material tert-butyl 3-oxoazetidine-1-carboxylate was converted to intermediate 2-(1-(ethylsulfonyl)azetidin-3-ylidene)acetonitrile via the Horner-Emmons reaction, deprotection of the N-Boc-group and a final sulfonamidation reaction. Then the nucleophilic addition reaction was carried out smoothly to afford the borate intermediate in the presence of 1,8-diazabicyclo[5.4.0]undec-7-ene under reflux. Finally, the desired compound baricitinib was obtained by the Suzuki coupling reaction of 4-chloro-7-H-pyrrolo[2,3-d]pyrimidine with the above borate intermediate. All compounds were characterised by IR, MS, 1H NMR and 13C NMR. The overall yield in this synthetic route was as high as 49%. Moreover, this procedure is straightforward to carry out, has low cost and is suitable for industrial production.

Baricitinib intermediate and preparation method thereof, and method for preparing baricitinib from intermediate

-

, (2017/01/02)

The invention discloses a baricitinib intermediate and a preparation method thereof, and a method for preparing baricitinib from the intermediate. The structure of the intermediate is disclosed as Formula (5). The preparation method of the intermediate comprises the following steps: carrying out reaction on diethyl cyanomethylphosphate and 1-boc-3-azacyclobutanone under the catalytic action of an alkali to obtain a compound 2 disclosed as Formula (2); removing the Boc group of the compound 2 to obtain a compound 3 disclosed as Formula (3); under alkaline conditions, carrying out reaction on the compound 3 and ethyl sulfonyl chloride to obtain a compound 4 disclosed as Formula (4); and in the presence of 1,8-diazabicyclo[5,4,0]hendecyne-7-ene, carrying out reaction on the compound 4 and pinacone 4-pyrazolylborate to obtain the intermediate. The method for preparing baricitinib from the intermediate comprises the following step: in the presence of a palladium catalyst and cesium fluoride, carrying out Suzuki coupling reaction on the intermediate and 6-chloro-7-deazapurine to obtain the baricitinib. The preparation method of baricitinib has the advantages of accessible raw materials and simple technique, and is suitable for industrial production.

PROCESS FOR THE PREPARATION OF BARICITINIB AND AN INTERMEDIATE THEREOF

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Page/Page column 11; 12, (2016/09/22)

The present invention provides processes for the preparation of baricitinib of Formula I and an intermediate of Formula V. The present invention also provides the use of the intermediate of Formula V for the preparation of baricitinib.

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